============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 41.260 38.786 37.657 -99.200 -91.000 TYR 25 0.840 25.358 39.653 51.965 -99.200 -91.000 TRP 26 1.040 25.894 35.835 61.571 -99.200 -91.000 TRP6 26 1.020 24.956 33.760 60.999 -99.200 -91.000 HIS 28 0.900 23.642 44.737 56.863 -99.200 -91.000 TYR 29 0.840 20.551 35.993 62.005 -99.200 -91.000 TRP 35 1.040 18.193 47.654 64.481 -99.200 -91.000 TRP6 35 1.020 19.026 48.011 62.290 -99.200 -91.000 PHE 37 1.000 12.740 46.746 61.245 -99.200 -91.000 HIS 42 0.900 15.109 32.701 58.282 -99.200 -91.000 HIS 53 0.900 26.440 26.478 51.073 -99.200 -91.000 HIS 54 0.900 28.041 32.172 45.871 -99.200 -91.000 PHE 64 1.000 42.100 20.985 39.427 -99.200 -91.000 HIS 68 0.900 48.766 29.182 51.357 -99.200 -91.000 HIS 95 0.900 24.896 47.470 41.107 -99.200 -91.000 TYR 101 0.840 31.937 37.466 42.072 -99.200 -91.000 HIS 107 0.900 43.639 36.544 33.653 -99.200 -91.000 TYR 114 0.840 37.960 27.915 27.506 -99.200 -91.000 PHE 120 1.000 35.882 34.080 38.796 -99.200 -91.000 HIS 130 0.900 21.706 39.547 48.245 -99.200 -91.000 TYR 133 0.840 15.614 40.213 48.493 -99.200 -91.000 TYR 149 0.840 10.911 46.760 53.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gvyB1 MET 1 HA -0.13 -0.17 0.22 -0.75 4.52 3.69 3gvyB1 MET 1 HB2 -0.11 -0.06 0.04 -0.04 2.15 1.98 3gvyB1 MET 1 HB3 -0.94 0.00 0.03 -0.04 2.03 1.08 3gvyB1 MET 1 HG2 -0.16 0.11 -0.34 -0.04 2.63 2.20 3gvyB1 MET 1 HG3 -0.05 -0.05 -0.03 -0.04 2.56 2.39 3gvyB1 MET 1 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 3gvyB1 GLN 2 H -0.10 -0.02 0.08 -0.55 8.47 7.89 3gvyB1 GLN 2 HA -0.11 0.43 0.45 -0.75 4.36 4.37 3gvyB1 GLN 2 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.17 3gvyB1 GLN 2 HB3 -0.05 -0.11 0.17 -0.04 2.02 1.99 3gvyB1 GLN 2 HG2 -0.03 -0.10 0.02 -0.04 2.40 2.25 3gvyB1 GLN 2 HG3 -0.04 -0.03 -0.19 -0.04 2.39 2.09 3gvyB1 GLN 2 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 3gvyB1 GLN 2 HE22 -0.02 -0.12 -0.00 -0.04 7.69 7.51 3gvyB1 GLY 3 H -0.08 0.63 0.35 -0.55 8.43 8.78 3gvyB1 GLY 3 HA2 -0.06 0.02 0.49 -0.51 4.01 3.95 3gvyB1 GLY 3 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 3gvyB1 ASP 4 H -0.01 0.11 0.15 -0.55 8.40 8.10 3gvyB1 ASP 4 HA 0.00 0.10 0.61 -0.75 4.63 4.59 3gvyB1 ASP 4 HB2 -0.02 0.18 0.16 -0.04 2.71 2.99 3gvyB1 ASP 4 HB3 0.03 -0.09 0.16 -0.04 2.70 2.75 3gvyB1 ALA 5 H 0.02 0.18 0.18 -0.55 8.40 8.24 3gvyB1 ALA 5 HA 0.00 0.18 0.27 -0.75 4.34 4.04 3gvyB1 ALA 5 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3gvyB1 LYS 6 H 0.08 0.06 -0.20 -0.55 8.42 7.81 3gvyB1 LYS 6 HA -0.15 0.16 0.40 -0.75 4.32 3.98 3gvyB1 LYS 6 HB2 0.31 -0.02 0.06 -0.04 1.87 2.18 3gvyB1 LYS 6 HB3 -0.58 0.02 -0.01 -0.04 1.79 1.18 3gvyB1 LYS 6 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.34 3gvyB1 LYS 6 HG3 -0.11 0.06 -0.00 -0.04 1.46 1.37 3gvyB1 LYS 6 HD2 -0.27 0.02 -0.02 -0.04 1.69 1.38 3gvyB1 LYS 6 HD3 -0.24 -0.01 -0.03 -0.04 1.68 1.36 3gvyB1 LYS 6 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.84 3gvyB1 LYS 6 HE3 -0.11 0.03 -0.06 -0.04 2.99 2.81 3gvyB1 VAL 7 H 0.21 0.10 -0.21 -0.55 8.24 7.79 3gvyB1 VAL 7 HA 0.33 0.01 0.51 -0.75 4.13 4.23 3gvyB1 VAL 7 HB 0.10 0.17 0.09 -0.04 2.12 2.44 3gvyB1 VAL 7 HG13 0.16 0.00 -0.09 -0.04 0.97 1.00 3gvyB1 VAL 7 HG23 0.11 -0.01 0.03 -0.04 0.95 1.04 3gvyB1 ILE 8 H 0.06 0.59 -0.41 -0.55 8.25 7.93 3gvyB1 ILE 8 HA 0.08 0.02 0.39 -0.75 4.18 3.92 3gvyB1 ILE 8 HB 0.02 0.14 0.04 -0.04 1.89 2.04 3gvyB1 ILE 8 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 3gvyB1 ILE 8 HG13 0.03 0.00 -0.11 -0.04 1.21 1.09 3gvyB1 ILE 8 HG23 0.03 -0.01 0.09 -0.04 0.93 1.00 3gvyB1 ILE 8 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 3gvyB1 GLU 9 H 0.03 0.08 -0.81 -0.55 8.60 7.35 3gvyB1 GLU 9 HA 0.02 0.10 0.55 -0.75 4.29 4.21 3gvyB1 GLU 9 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.98 3gvyB1 GLU 9 HB3 -0.04 0.15 -0.06 -0.04 1.99 2.00 3gvyB1 GLU 9 HG2 -0.13 0.11 0.02 -0.04 2.34 2.29 3gvyB1 GLU 9 HG3 -0.33 -0.00 -0.08 -0.04 2.34 1.89 3gvyB1 TYR 10 H 0.04 0.39 0.21 -0.55 8.29 8.39 3gvyB1 TYR 10 HA 0.04 0.10 0.66 -0.75 4.56 4.61 3gvyB1 TYR 10 HB2 0.02 0.07 0.31 -0.04 3.06 3.41 3gvyB1 TYR 10 HB3 -0.07 -0.02 0.07 -0.04 2.98 2.92 3gvyB1 TYR 10 HD2 -0.05 -0.04 0.03 -0.04 7.15 7.03 3gvyB1 TYR 10 HE2 -0.32 -0.00 -0.01 -0.04 6.85 6.47 3gvyB1 LEU 11 H 0.28 0.55 0.11 -0.55 8.37 8.76 3gvyB1 LEU 11 HA 0.28 0.03 0.28 -0.75 4.35 4.20 3gvyB1 LEU 11 HB2 0.13 0.03 -0.00 -0.04 1.64 1.76 3gvyB1 LEU 11 HB3 0.08 0.04 -0.05 -0.04 1.64 1.67 3gvyB1 LEU 11 HG 0.31 0.07 0.11 -0.04 1.64 2.08 3gvyB1 LEU 11 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 3gvyB1 LEU 11 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3gvyB1 ASN 12 H 0.11 0.03 -0.81 -0.55 8.53 7.31 3gvyB1 ASN 12 HA 0.06 0.05 0.51 -0.75 4.76 4.62 3gvyB1 ASN 12 HB2 0.04 -0.03 0.09 -0.04 2.88 2.94 3gvyB1 ASN 12 HB3 0.04 0.04 -0.03 -0.04 2.79 2.80 3gvyB1 ASN 12 HD21 0.03 0.02 -0.11 -0.04 7.03 6.93 3gvyB1 ASN 12 HD22 0.03 0.31 0.12 -0.04 7.74 8.16 3gvyB1 ALA 13 H 0.14 0.51 -0.11 -0.55 8.40 8.40 3gvyB1 ALA 13 HA 0.08 0.12 0.90 -0.75 4.34 4.69 3gvyB1 ALA 13 HB3 0.13 0.02 0.14 -0.04 1.41 1.66 3gvyB1 ALA 14 H 0.23 0.53 -0.14 -0.55 8.40 8.48 3gvyB1 ALA 14 HA 0.36 0.05 0.52 -0.75 4.34 4.52 3gvyB1 ALA 14 HB3 0.22 0.04 0.02 -0.04 1.41 1.65 3gvyB1 LEU 15 H 0.10 0.46 -0.18 -0.55 8.37 8.20 3gvyB1 LEU 15 HA 0.04 0.02 0.39 -0.75 4.35 4.04 3gvyB1 LEU 15 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 3gvyB1 LEU 15 HB3 0.04 0.10 0.12 -0.04 1.64 1.86 3gvyB1 LEU 15 HG 0.01 0.04 -0.17 -0.04 1.64 1.48 3gvyB1 LEU 15 HD13 -0.00 -0.00 0.08 -0.04 0.93 0.96 3gvyB1 LEU 15 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 3gvyB1 ARG 16 H 0.07 0.25 -0.56 -0.55 8.46 7.67 3gvyB1 ARG 16 HA 0.03 0.11 0.35 -0.75 4.34 4.08 3gvyB1 ARG 16 HB2 0.06 0.17 0.32 -0.04 1.90 2.40 3gvyB1 ARG 16 HB3 0.05 -0.01 0.13 -0.04 1.80 1.93 3gvyB1 ARG 16 HG2 0.03 -0.16 0.10 -0.04 1.67 1.59 3gvyB1 ARG 16 HG3 0.03 0.15 0.15 -0.04 1.67 1.96 3gvyB1 ARG 16 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 3gvyB1 ARG 16 HD3 0.03 0.04 0.07 -0.04 3.22 3.32 3gvyB1 SER 17 H 0.09 0.64 -0.11 -0.55 8.46 8.54 3gvyB1 SER 17 HA 0.05 -0.03 0.33 -0.75 4.49 4.08 3gvyB1 SER 17 HB2 0.03 -0.05 0.17 -0.04 3.95 4.05 3gvyB1 SER 17 HB3 0.06 0.06 0.17 -0.04 3.93 4.18 3gvyB1 GLU 18 H 0.07 0.36 -0.77 -0.55 8.60 7.72 3gvyB1 GLU 18 HA 0.05 0.06 0.68 -0.75 4.29 4.32 3gvyB1 GLU 18 HB2 0.06 0.18 0.17 -0.04 2.09 2.46 3gvyB1 GLU 18 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.88 3gvyB1 GLU 18 HG2 0.21 0.10 -0.05 -0.04 2.34 2.56 3gvyB1 GLU 18 HG3 0.10 -0.07 -0.13 -0.04 2.34 2.20 3gvyB1 LEU 19 H 0.02 0.63 0.11 -0.55 8.37 8.58 3gvyB1 LEU 19 HA -0.03 0.01 0.48 -0.75 4.35 4.06 3gvyB1 LEU 19 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 3gvyB1 LEU 19 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.59 3gvyB1 LEU 19 HG -0.01 -0.04 0.09 -0.04 1.64 1.64 3gvyB1 LEU 19 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 3gvyB1 LEU 19 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 3gvyB1 THR 20 H 0.01 0.37 -0.28 -0.55 8.28 7.84 3gvyB1 THR 20 HA 0.02 0.08 0.36 -0.75 4.39 4.10 3gvyB1 THR 20 HB 0.04 0.04 -0.11 -0.04 4.32 4.25 3gvyB1 THR 20 HG23 0.03 0.13 0.06 -0.04 1.22 1.40 3gvyB1 ALA 21 H -0.00 0.35 -0.21 -0.55 8.40 8.00 3gvyB1 ALA 21 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 3gvyB1 ALA 21 HB3 -0.26 0.12 0.20 -0.04 1.41 1.44 3gvyB1 VAL 22 H -0.08 0.39 -0.44 -0.55 8.24 7.56 3gvyB1 VAL 22 HA -0.09 -0.02 0.25 -0.75 4.13 3.52 3gvyB1 VAL 22 HB -0.04 0.13 0.18 -0.04 2.12 2.34 3gvyB1 VAL 22 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3gvyB1 VAL 22 HG23 -0.08 0.10 -0.05 -0.04 0.95 0.88 3gvyB1 SER 23 H 0.01 0.56 -0.01 -0.55 8.46 8.48 3gvyB1 SER 23 HA 0.09 -0.02 0.43 -0.75 4.49 4.24 3gvyB1 SER 23 HB2 0.03 0.08 0.18 -0.04 3.95 4.20 3gvyB1 SER 23 HB3 0.04 -0.05 0.01 -0.04 3.93 3.89 3gvyB1 GLN 24 H 0.09 0.77 -0.15 -0.55 8.47 8.63 3gvyB1 GLN 24 HA -0.02 -0.03 0.31 -0.75 4.36 3.86 3gvyB1 GLN 24 HB2 0.09 -0.02 0.06 -0.04 2.15 2.24 3gvyB1 GLN 24 HB3 0.32 0.05 0.23 -0.04 2.02 2.57 3gvyB1 GLN 24 HG2 -0.10 -0.05 -0.13 -0.04 2.40 2.08 3gvyB1 GLN 24 HG3 -0.13 0.01 0.01 -0.04 2.39 2.24 3gvyB1 GLN 24 HE21 0.14 0.05 0.06 -0.04 6.97 7.18 3gvyB1 GLN 24 HE22 0.12 -0.05 -0.02 -0.04 7.69 7.70 3gvyB1 TYR 25 H 0.58 0.74 0.12 -0.55 8.29 9.18 3gvyB1 TYR 25 HA 0.07 -0.08 0.42 -0.75 4.56 4.22 3gvyB1 TYR 25 HB2 0.12 0.12 0.21 -0.04 3.06 3.47 3gvyB1 TYR 25 HB3 0.09 0.06 0.13 -0.04 2.98 3.22 3gvyB1 TYR 25 HD2 0.04 -0.11 0.02 -0.04 7.15 7.06 3gvyB1 TYR 25 HE2 0.10 -0.03 0.03 -0.04 6.85 6.91 3gvyB1 TRP 26 H 0.39 0.59 -0.19 -0.55 7.97 8.21 3gvyB1 TRP 26 HA 0.21 -0.00 0.38 -0.75 4.62 4.45 3gvyB1 TRP 26 HB2 0.07 0.06 0.12 -0.04 3.23 3.44 3gvyB1 TRP 26 HB3 0.05 0.08 0.08 -0.04 3.23 3.40 3gvyB1 TRP 26 HD1 0.03 0.02 -0.27 -0.04 7.22 6.96 3gvyB1 TRP 26 HE1 0.05 -0.00 -0.02 -0.04 10.20 10.18 3gvyB1 TRP 26 HE3 0.05 -0.01 0.02 -0.04 7.59 7.61 3gvyB1 TRP 26 HZ2 0.19 0.00 -0.02 -0.04 7.44 7.57 3gvyB1 TRP 26 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.08 3gvyB1 TRP 26 HH2 0.07 -0.00 -0.02 -0.04 7.19 7.20 3gvyB1 LEU 27 H 0.20 0.71 0.03 -0.55 8.37 8.77 3gvyB1 LEU 27 HA 0.08 0.02 0.67 -0.75 4.35 4.36 3gvyB1 LEU 27 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 3gvyB1 LEU 27 HB3 -0.06 0.16 0.21 -0.04 1.64 1.91 3gvyB1 LEU 27 HG -0.00 -0.05 -0.17 -0.04 1.64 1.37 3gvyB1 LEU 27 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3gvyB1 LEU 27 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3gvyB1 HIS 28 H -0.07 0.59 -0.04 -0.55 8.41 8.34 3gvyB1 HIS 28 HA -0.15 -0.03 0.47 -0.75 4.63 4.16 3gvyB1 HIS 28 HB2 -0.00 0.26 0.18 -0.04 3.26 3.66 3gvyB1 HIS 28 HB3 -0.03 -0.09 0.00 -0.04 3.20 3.04 3gvyB1 HIS 28 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 3gvyB1 HIS 28 HE1 0.01 0.07 0.05 -0.04 7.75 7.84 3gvyB1 TYR 29 H 0.06 0.50 -0.18 -0.55 8.29 8.12 3gvyB1 TYR 29 HA -0.14 0.03 0.55 -0.75 4.56 4.26 3gvyB1 TYR 29 HB2 -0.30 -0.02 -0.03 -0.04 3.06 2.67 3gvyB1 TYR 29 HB3 -0.56 0.16 0.18 -0.04 2.98 2.72 3gvyB1 TYR 29 HD2 -1.25 -0.01 -0.03 -0.04 7.15 5.82 3gvyB1 TYR 29 HE2 -0.45 -0.02 -0.08 -0.04 6.85 6.26 3gvyB1 ARG 30 H -0.31 0.45 -0.25 -0.55 8.46 7.81 3gvyB1 ARG 30 HA -0.70 0.04 0.28 -0.75 4.34 3.22 3gvyB1 ARG 30 HB2 -0.19 0.13 0.21 -0.04 1.90 2.00 3gvyB1 ARG 30 HB3 -0.22 -0.05 0.08 -0.04 1.80 1.57 3gvyB1 ARG 30 HG2 -0.93 0.00 0.00 -0.04 1.67 0.71 3gvyB1 ARG 30 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3gvyB1 ARG 30 HD2 -0.18 -0.01 0.03 -0.04 3.22 3.01 3gvyB1 ARG 30 HD3 -0.58 -0.01 0.01 -0.04 3.22 2.60 3gvyB1 LEU 31 H -0.29 0.25 -0.52 -0.55 8.37 7.26 3gvyB1 LEU 31 HA -0.57 0.10 0.67 -0.75 4.35 3.78 3gvyB1 LEU 31 HB2 -0.43 -0.01 0.22 -0.04 1.64 1.38 3gvyB1 LEU 31 HB3 -1.35 -0.06 -0.04 -0.04 1.64 0.14 3gvyB1 LEU 31 HG -0.20 0.10 -0.04 -0.04 1.64 1.45 3gvyB1 LEU 31 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 3gvyB1 LEU 31 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 3gvyB1 GLN 32 H -0.39 0.77 0.19 -0.55 8.47 8.50 3gvyB1 GLN 32 HA 0.16 -0.08 0.33 -0.75 4.36 4.01 3gvyB1 GLN 32 HB2 0.03 0.13 0.16 -0.04 2.15 2.43 3gvyB1 GLN 32 HB3 0.20 0.00 0.03 -0.04 2.02 2.21 3gvyB1 GLN 32 HG2 0.18 -0.12 0.02 -0.04 2.40 2.44 3gvyB1 GLN 32 HG3 -0.10 0.00 0.11 -0.04 2.39 2.37 3gvyB1 GLN 32 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 3gvyB1 GLN 32 HE22 -0.06 -0.10 -0.03 -0.04 7.69 7.46 3gvyB1 GLU 33 H -0.18 0.46 -0.57 -0.55 8.60 7.77 3gvyB1 GLU 33 HA 0.01 -0.03 0.41 -0.75 4.29 3.93 3gvyB1 GLU 33 HB2 -0.02 -0.07 -0.01 -0.04 2.09 1.95 3gvyB1 GLU 33 HB3 -0.23 0.32 0.07 -0.04 1.99 2.11 3gvyB1 GLU 33 HG2 -0.21 0.06 -0.15 -0.04 2.34 2.00 3gvyB1 GLU 33 HG3 -0.09 -0.03 -0.54 -0.04 2.34 1.64 3gvyB1 ASP 34 H -0.24 0.38 -0.11 -0.55 8.40 7.89 3gvyB1 ASP 34 HA -0.05 0.05 0.53 -0.75 4.63 4.40 3gvyB1 ASP 34 HB2 -0.14 0.09 0.20 -0.04 2.71 2.81 3gvyB1 ASP 34 HB3 -0.19 0.02 0.13 -0.04 2.70 2.62 3gvyB1 TRP 35 H -0.00 0.46 -0.38 -0.55 7.97 7.49 3gvyB1 TRP 35 HA -0.07 0.08 0.54 -0.75 4.62 4.42 3gvyB1 TRP 35 HB2 0.15 0.14 0.04 -0.04 3.23 3.51 3gvyB1 TRP 35 HB3 0.01 -0.09 -0.01 -0.04 3.23 3.11 3gvyB1 TRP 35 HD1 0.01 0.06 -0.13 -0.04 7.22 7.11 3gvyB1 TRP 35 HE1 0.04 0.01 -0.08 -0.04 10.20 10.14 3gvyB1 TRP 35 HE3 0.32 0.02 -0.07 -0.04 7.59 7.82 3gvyB1 TRP 35 HZ2 0.05 0.08 -0.19 -0.04 7.44 7.35 3gvyB1 TRP 35 HZ3 -0.02 -0.05 -0.36 -0.04 7.13 6.66 3gvyB1 TRP 35 HH2 0.01 -0.06 -0.50 -0.04 7.19 6.60 3gvyB1 GLY 36 H -0.00 0.31 -0.32 -0.55 8.43 7.87 3gvyB1 GLY 36 HA2 -0.12 0.04 0.31 -0.51 4.01 3.73 3gvyB1 GLY 36 HA3 -0.34 0.17 0.85 -0.51 4.01 4.17 3gvyB1 PHE 37 H -0.02 0.39 0.05 -0.55 8.34 8.20 3gvyB1 PHE 37 HA 0.04 0.18 0.53 -0.75 4.62 4.63 3gvyB1 PHE 37 HB2 0.15 -0.02 0.23 -0.04 3.15 3.47 3gvyB1 PHE 37 HB3 0.07 -0.03 0.12 -0.04 3.06 3.17 3gvyB1 PHE 37 HD2 0.25 0.13 -0.03 -0.04 7.28 7.59 3gvyB1 PHE 37 HE2 -0.00 -0.06 -0.07 -0.04 7.38 7.21 3gvyB1 PHE 37 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22 3gvyB1 GLY 38 H 0.06 0.33 0.09 -0.55 8.43 8.37 3gvyB1 GLY 38 HA2 0.07 0.04 0.21 -0.51 4.01 3.83 3gvyB1 GLY 38 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 3gvyB1 SER 39 H 0.09 0.38 -0.13 -0.55 8.46 8.25 3gvyB1 SER 39 HA 0.11 0.05 0.35 -0.75 4.49 4.25 3gvyB1 SER 39 HB2 0.05 -0.02 0.03 -0.04 3.95 3.97 3gvyB1 SER 39 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 3gvyB1 ILE 40 H 0.08 0.28 0.04 -0.55 8.25 8.10 3gvyB1 ILE 40 HA 0.08 0.01 0.48 -0.75 4.18 4.00 3gvyB1 ILE 40 HB 0.03 0.04 0.12 -0.04 1.89 2.04 3gvyB1 ILE 40 HG12 0.11 -0.03 -0.00 -0.04 1.49 1.52 3gvyB1 ILE 40 HG13 0.16 -0.02 0.08 -0.04 1.21 1.39 3gvyB1 ILE 40 HG23 0.10 0.04 -0.09 -0.04 0.93 0.94 3gvyB1 ILE 40 HD13 0.16 0.00 -0.02 -0.04 0.88 0.97 3gvyB1 ALA 41 H 0.14 0.48 -0.44 -0.55 8.40 8.03 3gvyB1 ALA 41 HA 0.12 -0.04 0.52 -0.75 4.34 4.18 3gvyB1 ALA 41 HB3 0.15 0.09 -0.03 -0.04 1.41 1.58 3gvyB1 HIS 42 H 0.15 0.60 -0.10 -0.55 8.41 8.51 3gvyB1 HIS 42 HA -0.25 0.01 0.52 -0.75 4.63 4.16 3gvyB1 HIS 42 HB2 -0.03 0.09 0.15 -0.04 3.26 3.44 3gvyB1 HIS 42 HB3 -0.03 0.15 0.20 -0.04 3.20 3.48 3gvyB1 HIS 42 HD2 -0.03 0.00 -0.02 -0.04 6.97 6.87 3gvyB1 HIS 42 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 3gvyB1 LYS 43 H -0.01 0.46 -0.01 -0.55 8.42 8.30 3gvyB1 LYS 43 HA -0.23 0.04 0.56 -0.75 4.32 3.94 3gvyB1 LYS 43 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 3gvyB1 LYS 43 HB3 0.01 0.10 0.18 -0.04 1.79 2.04 3gvyB1 LYS 43 HG2 -0.15 0.01 -0.03 -0.04 1.46 1.25 3gvyB1 LYS 43 HG3 -0.16 -0.02 -0.23 -0.04 1.46 1.02 3gvyB1 LYS 43 HD2 -0.26 -0.07 0.03 -0.04 1.69 1.35 3gvyB1 LYS 43 HD3 -0.21 0.02 0.03 -0.04 1.68 1.48 3gvyB1 LYS 43 HE2 -1.02 0.02 -0.04 -0.04 2.99 1.91 3gvyB1 LYS 43 HE3 -0.72 -0.01 -0.04 -0.04 2.99 2.17 3gvyB1 SER 44 H -0.00 0.62 -0.13 -0.55 8.46 8.40 3gvyB1 SER 44 HA 0.02 -0.04 0.34 -0.75 4.49 4.05 3gvyB1 SER 44 HB2 0.06 0.22 0.17 -0.04 3.95 4.35 3gvyB1 SER 44 HB3 0.05 0.21 0.10 -0.04 3.93 4.24 3gvyB1 ARG 45 H -0.20 0.20 -0.68 -0.55 8.46 7.22 3gvyB1 ARG 45 HA -0.35 0.03 0.45 -0.75 4.34 3.72 3gvyB1 ARG 45 HB2 -1.80 0.02 0.08 -0.04 1.90 0.16 3gvyB1 ARG 45 HB3 -0.51 0.12 0.20 -0.04 1.80 1.57 3gvyB1 ARG 45 HG2 -0.28 -0.00 -0.29 -0.04 1.67 1.06 3gvyB1 ARG 45 HG3 -0.83 -0.06 0.01 -0.04 1.67 0.75 3gvyB1 ARG 45 HD2 -1.63 0.01 -0.02 -0.04 3.22 1.54 3gvyB1 ARG 45 HD3 -0.33 0.02 -0.00 -0.04 3.22 2.86 3gvyB1 LYS 46 H -0.22 0.55 0.03 -0.55 8.42 8.23 3gvyB1 LYS 46 HA -0.09 0.01 0.41 -0.75 4.32 3.90 3gvyB1 LYS 46 HB2 -0.20 0.07 0.19 -0.04 1.87 1.90 3gvyB1 LYS 46 HB3 -0.14 -0.06 0.06 -0.04 1.79 1.61 3gvyB1 LYS 46 HG2 -0.25 -0.04 0.07 -0.04 1.46 1.20 3gvyB1 LYS 46 HG3 -0.53 0.26 0.13 -0.04 1.46 1.28 3gvyB1 LYS 46 HD2 -0.21 -0.02 0.02 -0.04 1.69 1.43 3gvyB1 LYS 46 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 3gvyB1 LYS 46 HE2 -0.62 0.02 -0.10 -0.04 2.99 2.24 3gvyB1 LYS 46 HE3 -0.22 -0.02 -0.03 -0.04 2.99 2.68 3gvyB1 GLU 47 H -0.06 0.53 -0.37 -0.55 8.60 8.15 3gvyB1 GLU 47 HA -0.09 -0.02 0.29 -0.75 4.29 3.72 3gvyB1 GLU 47 HB2 0.13 0.13 0.08 -0.04 2.09 2.38 3gvyB1 GLU 47 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.94 3gvyB1 GLU 47 HG2 -0.18 0.23 0.02 -0.04 2.34 2.37 3gvyB1 GLU 47 HG3 -0.30 -0.04 -0.06 -0.04 2.34 1.91 3gvyB1 SER 48 H 0.19 0.52 -0.04 -0.55 8.46 8.58 3gvyB1 SER 48 HA 0.03 -0.00 0.63 -0.75 4.49 4.39 3gvyB1 SER 48 HB2 0.31 0.11 0.13 -0.04 3.95 4.46 3gvyB1 SER 48 HB3 0.43 0.08 0.12 -0.04 3.93 4.52 3gvyB1 ILE 49 H 0.10 0.55 -0.21 -0.55 8.25 8.13 3gvyB1 ILE 49 HA 0.01 -0.04 0.36 -0.75 4.18 3.75 3gvyB1 ILE 49 HB 0.04 0.22 0.19 -0.04 1.89 2.30 3gvyB1 ILE 49 HG12 0.12 -0.06 0.03 -0.04 1.49 1.54 3gvyB1 ILE 49 HG13 0.23 0.10 0.07 -0.04 1.21 1.57 3gvyB1 ILE 49 HG23 0.09 -0.03 -0.04 -0.04 0.93 0.91 3gvyB1 ILE 49 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.92 3gvyB1 GLU 50 H -0.04 0.37 -0.13 -0.55 8.60 8.26 3gvyB1 GLU 50 HA 0.04 0.06 0.61 -0.75 4.29 4.25 3gvyB1 GLU 50 HB2 -0.13 0.06 0.13 -0.04 2.09 2.10 3gvyB1 GLU 50 HB3 -0.23 -0.05 0.03 -0.04 1.99 1.71 3gvyB1 GLU 50 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.19 3gvyB1 GLU 50 HG3 -0.05 0.06 -0.03 -0.04 2.34 2.27 3gvyB1 GLU 51 H -0.16 0.64 -0.05 -0.55 8.60 8.48 3gvyB1 GLU 51 HA -0.24 -0.01 0.65 -0.75 4.29 3.93 3gvyB1 GLU 51 HB2 -0.18 0.13 0.15 -0.04 2.09 2.16 3gvyB1 GLU 51 HB3 -0.12 -0.03 0.12 -0.04 1.99 1.92 3gvyB1 GLU 51 HG2 -0.24 0.17 0.09 -0.04 2.34 2.31 3gvyB1 GLU 51 HG3 -0.61 -0.03 -0.04 -0.04 2.34 1.62 3gvyB1 MET 52 H -0.10 0.65 -0.06 -0.55 8.47 8.42 3gvyB1 MET 52 HA -0.11 -0.03 0.37 -0.75 4.52 3.99 3gvyB1 MET 52 HB2 -0.22 0.34 0.19 -0.04 2.15 2.42 3gvyB1 MET 52 HB3 -0.25 -0.06 0.02 -0.04 2.03 1.70 3gvyB1 MET 52 HG2 -0.10 -0.05 0.01 -0.04 2.63 2.45 3gvyB1 MET 52 HG3 -0.05 0.01 -0.13 -0.04 2.56 2.34 3gvyB1 MET 52 HE3 -0.15 0.01 -0.10 -0.04 2.10 1.81 3gvyB1 HIS 53 H -0.08 0.32 -0.63 -0.55 8.41 7.47 3gvyB1 HIS 53 HA -0.04 0.02 0.38 -0.75 4.63 4.24 3gvyB1 HIS 53 HB2 -0.16 0.28 0.15 -0.04 3.26 3.48 3gvyB1 HIS 53 HB3 -0.04 -0.08 0.01 -0.04 3.20 3.05 3gvyB1 HIS 53 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 3gvyB1 HIS 53 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 3gvyB1 HIS 54 H -0.05 0.30 -0.14 -0.55 8.41 7.97 3gvyB1 HIS 54 HA -0.03 0.04 0.63 -0.75 4.63 4.51 3gvyB1 HIS 54 HB2 -0.01 0.06 0.26 -0.04 3.26 3.53 3gvyB1 HIS 54 HB3 -0.04 -0.06 0.01 -0.04 3.20 3.06 3gvyB1 HIS 54 HD2 -0.02 -0.02 -0.10 -0.04 6.97 6.78 3gvyB1 HIS 54 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 3gvyB1 ALA 55 H 0.05 0.67 0.04 -0.55 8.40 8.61 3gvyB1 ALA 55 HA 0.01 -0.04 0.37 -0.75 4.34 3.92 3gvyB1 ALA 55 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 3gvyB1 ASP 56 H -0.02 0.48 -0.34 -0.55 8.40 7.97 3gvyB1 ASP 56 HA -0.02 -0.03 0.34 -0.75 4.63 4.17 3gvyB1 ASP 56 HB2 -0.05 0.12 0.13 -0.04 2.71 2.87 3gvyB1 ASP 56 HB3 0.02 0.12 0.14 -0.04 2.70 2.94 3gvyB1 LYS 57 H 0.03 0.55 -0.02 -0.55 8.42 8.43 3gvyB1 LYS 57 HA -0.01 -0.03 0.40 -0.75 4.32 3.92 3gvyB1 LYS 57 HB2 -0.02 0.12 0.23 -0.04 1.87 2.16 3gvyB1 LYS 57 HB3 -0.06 -0.09 0.06 -0.04 1.79 1.66 3gvyB1 LYS 57 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 3gvyB1 LYS 57 HG3 0.05 0.19 0.14 -0.04 1.46 1.81 3gvyB1 LYS 57 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3gvyB1 LYS 57 HD3 -0.05 -0.05 0.03 -0.04 1.68 1.57 3gvyB1 LYS 57 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 3gvyB1 LYS 57 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 3gvyB1 LEU 58 H -0.03 0.65 -0.32 -0.55 8.37 8.12 3gvyB1 LEU 58 HA -0.07 -0.06 0.36 -0.75 4.35 3.82 3gvyB1 LEU 58 HB2 -0.03 0.15 0.11 -0.04 1.64 1.83 3gvyB1 LEU 58 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.55 3gvyB1 LEU 58 HG -0.17 0.02 -0.08 -0.04 1.64 1.37 3gvyB1 LEU 58 HD13 -0.08 -0.03 -0.29 -0.04 0.93 0.48 3gvyB1 LEU 58 HD23 -0.27 -0.01 -0.00 -0.04 0.89 0.56 3gvyB1 ILE 59 H -0.02 0.68 0.07 -0.55 8.25 8.44 3gvyB1 ILE 59 HA -0.01 -0.07 0.37 -0.75 4.18 3.71 3gvyB1 ILE 59 HB -0.02 0.14 0.16 -0.04 1.89 2.13 3gvyB1 ILE 59 HG12 -0.03 -0.12 0.02 -0.04 1.49 1.33 3gvyB1 ILE 59 HG13 -0.02 0.24 0.02 -0.04 1.21 1.40 3gvyB1 ILE 59 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3gvyB1 ILE 59 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 3gvyB1 GLN 60 H -0.01 0.61 -0.25 -0.55 8.47 8.28 3gvyB1 GLN 60 HA 0.02 0.01 0.33 -0.75 4.36 3.96 3gvyB1 GLN 60 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 3gvyB1 GLN 60 HB3 -0.01 0.15 0.18 -0.04 2.02 2.31 3gvyB1 GLN 60 HG2 0.02 -0.04 -0.13 -0.04 2.40 2.20 3gvyB1 GLN 60 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 3gvyB1 GLN 60 HE21 -0.08 -0.03 -0.06 -0.04 6.97 6.76 3gvyB1 GLN 60 HE22 -0.04 -0.01 -0.15 -0.04 7.69 7.45 3gvyB1 ARG 61 H 0.01 0.57 -0.00 -0.55 8.46 8.49 3gvyB1 ARG 61 HA 0.12 0.01 0.38 -0.75 4.34 4.10 3gvyB1 ARG 61 HB2 0.00 0.06 0.15 -0.04 1.90 2.06 3gvyB1 ARG 61 HB3 0.01 0.09 0.18 -0.04 1.80 2.04 3gvyB1 ARG 61 HG2 0.04 -0.06 -0.01 -0.04 1.67 1.60 3gvyB1 ARG 61 HG3 0.11 -0.01 -0.11 -0.04 1.67 1.62 3gvyB1 ARG 61 HD2 0.12 0.04 0.03 -0.04 3.22 3.37 3gvyB1 ARG 61 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 3gvyB1 ILE 62 H 0.04 0.55 -0.20 -0.55 8.25 8.09 3gvyB1 ILE 62 HA 0.05 -0.05 0.24 -0.75 4.18 3.66 3gvyB1 ILE 62 HB 0.01 0.20 0.07 -0.04 1.89 2.13 3gvyB1 ILE 62 HG12 0.05 -0.12 -0.12 -0.04 1.49 1.27 3gvyB1 ILE 62 HG13 0.03 0.18 0.02 -0.04 1.21 1.40 3gvyB1 ILE 62 HG23 0.02 0.02 -0.39 -0.04 0.93 0.54 3gvyB1 ILE 62 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 3gvyB1 ILE 63 H 0.05 0.45 -0.18 -0.55 8.25 8.01 3gvyB1 ILE 63 HA 0.03 0.11 0.51 -0.75 4.18 4.08 3gvyB1 ILE 63 HB 0.04 0.13 0.21 -0.04 1.89 2.23 3gvyB1 ILE 63 HG12 0.00 0.02 0.11 -0.04 1.49 1.59 3gvyB1 ILE 63 HG13 -0.00 0.04 0.12 -0.04 1.21 1.33 3gvyB1 ILE 63 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 3gvyB1 ILE 63 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 3gvyB1 PHE 64 H 0.19 0.50 -0.04 -0.55 8.34 8.43 3gvyB1 PHE 64 HA 0.01 0.01 0.45 -0.75 4.62 4.32 3gvyB1 PHE 64 HB2 0.00 -0.08 0.12 -0.04 3.15 3.16 3gvyB1 PHE 64 HB3 0.00 0.10 0.20 -0.04 3.06 3.32 3gvyB1 PHE 64 HD2 0.01 -0.02 0.03 -0.04 7.28 7.25 3gvyB1 PHE 64 HE2 0.01 -0.07 -0.01 -0.04 7.38 7.27 3gvyB1 PHE 64 HZ 0.01 -0.06 -0.01 -0.04 7.32 7.21 3gvyB1 LEU 65 H 0.02 0.24 -0.46 -0.55 8.37 7.62 3gvyB1 LEU 65 HA -0.43 0.43 0.44 -0.75 4.35 4.04 3gvyB1 LEU 65 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 3gvyB1 LEU 65 HB3 -0.07 -0.21 0.16 -0.04 1.64 1.48 3gvyB1 LEU 65 HG 0.10 0.24 0.01 -0.04 1.64 1.95 3gvyB1 LEU 65 HD13 0.07 -0.08 -0.09 -0.04 0.93 0.79 3gvyB1 LEU 65 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.64 3gvyB1 GLY 66 H -0.05 0.39 -0.48 -0.55 8.43 7.74 3gvyB1 GLY 66 HA2 -0.02 0.03 0.32 -0.51 4.01 3.84 3gvyB1 GLY 66 HA3 -0.05 -0.01 0.52 -0.51 4.01 3.96 3gvyB1 GLY 67 H 0.01 0.48 0.13 -0.55 8.43 8.50 3gvyB1 GLY 67 HA2 0.03 0.14 0.75 -0.51 4.01 4.43 3gvyB1 GLY 67 HA3 0.03 -0.04 0.24 -0.51 4.01 3.73 3gvyB1 HIS 68 H 0.11 0.16 0.05 -0.55 8.41 8.17 3gvyB1 HIS 68 HA 0.00 0.27 0.87 -0.75 4.63 5.02 3gvyB1 HIS 68 HB2 -0.00 0.00 -0.10 -0.04 3.26 3.12 3gvyB1 HIS 68 HB3 -0.00 -0.05 0.15 -0.04 3.20 3.25 3gvyB1 HIS 68 HD2 -0.00 -0.06 -0.04 -0.04 6.97 6.82 3gvyB1 HIS 68 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 3gvyB1 PRO 69 HA -0.04 -0.03 0.22 -0.51 4.44 4.08 3gvyB1 PRO 69 HB2 -0.15 -0.01 0.02 -0.04 2.28 2.10 3gvyB1 PRO 69 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.95 3gvyB1 PRO 69 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 3gvyB1 PRO 69 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 3gvyB1 PRO 69 HD2 -0.24 0.08 0.19 -0.04 3.68 3.67 3gvyB1 PRO 69 HD3 -0.06 0.37 0.15 -0.04 3.65 4.08 3gvyB1 ASN 70 H -0.02 0.10 0.08 -0.55 8.53 8.15 3gvyB1 ASN 70 HA -0.02 0.23 0.96 -0.75 4.76 5.18 3gvyB1 ASN 70 HB2 0.03 0.12 0.07 -0.04 2.88 3.06 3gvyB1 ASN 70 HB3 0.01 0.00 0.29 -0.04 2.79 3.05 3gvyB1 ASN 70 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 3gvyB1 ASN 70 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 3gvyB1 LEU 71 H -0.05 0.25 -0.12 -0.55 8.37 7.91 3gvyB1 LEU 71 HA -0.01 0.12 0.42 -0.75 4.35 4.12 3gvyB1 LEU 71 HB2 -0.03 0.03 0.03 -0.04 1.64 1.62 3gvyB1 LEU 71 HB3 -0.03 0.02 0.14 -0.04 1.64 1.74 3gvyB1 LEU 71 HG -0.03 -0.04 -0.07 -0.04 1.64 1.45 3gvyB1 LEU 71 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 3gvyB1 LEU 71 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 3gvyB1 GLN 72 H 0.00 0.13 -0.78 -0.55 8.47 7.28 3gvyB1 GLN 72 HA -0.00 0.08 0.11 -0.75 4.36 3.79 3gvyB1 GLN 72 HB2 0.01 -0.02 0.00 -0.04 2.15 2.10 3gvyB1 GLN 72 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3gvyB1 GLN 72 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.30 3gvyB1 GLN 72 HG3 0.01 0.01 -0.28 -0.04 2.39 2.09 3gvyB1 GLN 72 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 3gvyB1 GLN 72 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 3gvyB1 ARG 73 H 0.01 0.19 0.08 -0.55 8.46 8.18 3gvyB1 ARG 73 HA 0.01 0.19 0.91 -0.75 4.34 4.70 3gvyB1 ARG 73 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 3gvyB1 ARG 73 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 3gvyB1 ARG 73 HG2 0.01 -0.13 -0.26 -0.04 1.67 1.25 3gvyB1 ARG 73 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 3gvyB1 ARG 73 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 3gvyB1 ARG 73 HD3 0.01 0.12 -0.05 -0.04 3.22 3.25 3gvyB1 LEU 74 H 0.01 0.21 0.14 -0.55 8.37 8.18 3gvyB1 LEU 74 HA 0.02 0.13 0.78 -0.75 4.35 4.52 3gvyB1 LEU 74 HB2 0.02 -0.05 0.06 -0.04 1.64 1.62 3gvyB1 LEU 74 HB3 0.01 0.05 -0.07 -0.04 1.64 1.58 3gvyB1 LEU 74 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 3gvyB1 LEU 74 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 3gvyB1 LEU 74 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.66 3gvyB1 ASN 75 H 0.03 0.07 0.03 -0.55 8.53 8.12 3gvyB1 ASN 75 HA 0.03 0.05 0.28 -0.75 4.76 4.37 3gvyB1 ASN 75 HB2 0.04 -0.06 -0.04 -0.04 2.88 2.78 3gvyB1 ASN 75 HB3 0.03 0.12 0.08 -0.04 2.79 2.98 3gvyB1 ASN 75 HD21 0.05 0.01 -0.00 -0.04 7.03 7.04 3gvyB1 ASN 75 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 3gvyB1 PRO 76 HA 0.03 0.06 0.60 -0.51 4.44 4.62 3gvyB1 PRO 76 HB2 0.03 0.05 -0.06 -0.04 2.28 2.25 3gvyB1 PRO 76 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 3gvyB1 PRO 76 HG2 0.03 0.00 0.12 -0.04 2.03 2.14 3gvyB1 PRO 76 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3gvyB1 PRO 76 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 3gvyB1 PRO 76 HD3 0.02 0.14 0.14 -0.04 3.65 3.92 3gvyB1 LEU 77 H 0.03 0.15 0.18 -0.55 8.37 8.18 3gvyB1 LEU 77 HA 0.05 0.07 0.49 -0.75 4.35 4.20 3gvyB1 LEU 77 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.60 3gvyB1 LEU 77 HB3 0.04 0.01 -0.17 -0.04 1.64 1.47 3gvyB1 LEU 77 HG 0.03 0.07 0.04 -0.04 1.64 1.74 3gvyB1 LEU 77 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 3gvyB1 LEU 77 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.78 3gvyB1 ARG 78 H 0.07 0.16 0.13 -0.55 8.46 8.27 3gvyB1 ARG 78 HA 0.07 0.17 0.89 -0.75 4.34 4.71 3gvyB1 ARG 78 HB2 0.09 0.04 0.19 -0.04 1.90 2.17 3gvyB1 ARG 78 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.81 3gvyB1 ARG 78 HG2 0.05 0.03 -0.08 -0.04 1.67 1.64 3gvyB1 ARG 78 HG3 0.06 0.04 -0.05 -0.04 1.67 1.68 3gvyB1 ARG 78 HD2 0.07 0.11 0.12 -0.04 3.22 3.47 3gvyB1 ARG 78 HD3 0.06 -0.05 0.02 -0.04 3.22 3.22 3gvyB1 ILE 79 H 0.09 0.25 0.09 -0.55 8.25 8.13 3gvyB1 ILE 79 HA 0.20 0.12 0.80 -0.75 4.18 4.55 3gvyB1 ILE 79 HB 0.09 -0.00 0.10 -0.04 1.89 2.04 3gvyB1 ILE 79 HG12 0.02 0.03 -0.11 -0.04 1.49 1.39 3gvyB1 ILE 79 HG13 0.04 -0.12 -0.46 -0.04 1.21 0.63 3gvyB1 ILE 79 HG23 0.13 0.04 -0.13 -0.04 0.93 0.93 3gvyB1 ILE 79 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 3gvyB1 GLY 80 H 0.60 0.12 0.09 -0.55 8.43 8.69 3gvyB1 GLY 80 HA2 0.13 0.05 0.30 -0.51 4.01 3.98 3gvyB1 GLY 80 HA3 0.11 -0.03 0.07 -0.51 4.01 3.65 3gvyB1 GLN 81 H 0.11 -0.00 0.16 -0.55 8.47 8.19 3gvyB1 GLN 81 HA 0.29 0.27 0.83 -0.75 4.36 5.00 3gvyB1 GLN 81 HB2 0.08 -0.01 0.03 -0.04 2.15 2.21 3gvyB1 GLN 81 HB3 0.04 -0.01 0.04 -0.04 2.02 2.05 3gvyB1 GLN 81 HG2 0.12 0.01 0.10 -0.04 2.40 2.58 3gvyB1 GLN 81 HG3 0.14 0.09 -0.03 -0.04 2.39 2.55 3gvyB1 GLN 81 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.97 3gvyB1 GLN 81 HE22 0.08 0.04 -0.02 -0.04 7.69 7.74 3gvyB1 THR 82 H 0.08 0.04 0.15 -0.55 8.28 8.00 3gvyB1 THR 82 HA -0.59 0.28 0.49 -0.75 4.39 3.81 3gvyB1 THR 82 HB -0.20 0.02 0.15 -0.04 4.32 4.25 3gvyB1 THR 82 HG23 -0.12 0.05 -0.14 -0.04 1.22 0.96 3gvyB1 LEU 83 H -0.32 0.28 0.12 -0.55 8.37 7.91 3gvyB1 LEU 83 HA 0.16 0.11 0.44 -0.75 4.35 4.30 3gvyB1 LEU 83 HB2 -0.42 0.09 0.17 -0.04 1.64 1.44 3gvyB1 LEU 83 HB3 -0.25 -0.02 0.15 -0.04 1.64 1.48 3gvyB1 LEU 83 HG -0.22 0.02 0.05 -0.04 1.64 1.45 3gvyB1 LEU 83 HD13 -1.38 0.03 0.00 -0.04 0.93 -0.46 3gvyB1 LEU 83 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3gvyB1 ARG 84 H -0.11 0.17 -0.03 -0.55 8.46 7.93 3gvyB1 ARG 84 HA -0.11 0.10 0.41 -0.75 4.34 3.98 3gvyB1 ARG 84 HB2 -0.11 0.07 0.11 -0.04 1.90 1.93 3gvyB1 ARG 84 HB3 -0.08 -0.04 0.09 -0.04 1.80 1.73 3gvyB1 ARG 84 HG2 -0.06 0.05 -0.04 -0.04 1.67 1.57 3gvyB1 ARG 84 HG3 -0.06 -0.01 -0.40 -0.04 1.67 1.16 3gvyB1 ARG 84 HD2 -0.11 -0.03 0.07 -0.04 3.22 3.11 3gvyB1 ARG 84 HD3 -0.10 0.03 0.01 -0.04 3.22 3.12 3gvyB1 GLU 85 H -0.04 0.05 -0.39 -0.55 8.60 7.68 3gvyB1 GLU 85 HA -0.02 0.10 0.49 -0.75 4.29 4.11 3gvyB1 GLU 85 HB2 0.02 -0.14 0.19 -0.04 2.09 2.12 3gvyB1 GLU 85 HB3 0.05 -0.02 0.07 -0.04 1.99 2.05 3gvyB1 GLU 85 HG2 0.01 0.07 0.05 -0.04 2.34 2.44 3gvyB1 GLU 85 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 3gvyB1 THR 86 H -0.02 0.57 -0.07 -0.55 8.28 8.21 3gvyB1 THR 86 HA -0.29 -0.01 0.55 -0.75 4.39 3.88 3gvyB1 THR 86 HB -0.05 0.21 0.27 -0.04 4.32 4.71 3gvyB1 THR 86 HG23 -0.21 -0.00 -0.13 -0.04 1.22 0.83 3gvyB1 LEU 87 H -0.08 0.39 -0.05 -0.55 8.37 8.09 3gvyB1 LEU 87 HA -0.06 0.07 0.40 -0.75 4.35 4.00 3gvyB1 LEU 87 HB2 -0.10 0.09 0.09 -0.04 1.64 1.68 3gvyB1 LEU 87 HB3 -0.10 0.03 -0.00 -0.04 1.64 1.53 3gvyB1 LEU 87 HG -0.04 0.04 0.01 -0.04 1.64 1.60 3gvyB1 LEU 87 HD13 -0.17 0.01 -0.09 -0.04 0.93 0.63 3gvyB1 LEU 87 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 3gvyB1 ASP 88 H -0.05 0.38 -0.19 -0.55 8.40 7.99 3gvyB1 ASP 88 HA -0.03 0.05 0.40 -0.75 4.63 4.29 3gvyB1 ASP 88 HB2 -0.01 0.02 0.21 -0.04 2.71 2.89 3gvyB1 ASP 88 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 3gvyB1 ALA 89 H 0.01 0.67 -0.11 -0.55 8.40 8.43 3gvyB1 ALA 89 HA 0.05 -0.03 0.21 -0.75 4.34 3.82 3gvyB1 ALA 89 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 3gvyB1 ASP 90 H 0.02 0.47 -0.40 -0.55 8.40 7.94 3gvyB1 ASP 90 HA 0.05 0.03 0.76 -0.75 4.63 4.72 3gvyB1 ASP 90 HB2 -0.07 0.10 0.17 -0.04 2.71 2.87 3gvyB1 ASP 90 HB3 -0.22 -0.05 0.08 -0.04 2.70 2.47 3gvyB1 LEU 91 H -0.03 0.58 -0.15 -0.55 8.37 8.22 3gvyB1 LEU 91 HA -0.12 0.01 0.50 -0.75 4.35 3.99 3gvyB1 LEU 91 HB2 -0.08 0.09 0.14 -0.04 1.64 1.76 3gvyB1 LEU 91 HB3 -0.02 0.12 0.18 -0.04 1.64 1.88 3gvyB1 LEU 91 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 3gvyB1 LEU 91 HD13 -0.20 -0.02 0.09 -0.04 0.93 0.75 3gvyB1 LEU 91 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 3gvyB1 ALA 92 H 0.03 0.39 -0.11 -0.55 8.40 8.17 3gvyB1 ALA 92 HA 0.12 0.07 0.64 -0.75 4.34 4.42 3gvyB1 ALA 92 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3gvyB1 ALA 93 H 0.07 0.41 -0.08 -0.55 8.40 8.26 3gvyB1 ALA 93 HA 0.07 0.02 0.38 -0.75 4.34 4.05 3gvyB1 ALA 93 HB3 0.16 0.05 0.17 -0.04 1.41 1.74 3gvyB1 GLU 94 H 0.06 0.39 -0.41 -0.55 8.60 8.09 3gvyB1 GLU 94 HA 0.06 -0.02 0.40 -0.75 4.29 3.98 3gvyB1 GLU 94 HB2 -0.08 0.11 0.18 -0.04 2.09 2.27 3gvyB1 GLU 94 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 3gvyB1 GLU 94 HG2 0.16 0.15 0.11 -0.04 2.34 2.72 3gvyB1 GLU 94 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.19 3gvyB1 HIS 95 H -0.00 0.61 0.04 -0.55 8.41 8.51 3gvyB1 HIS 95 HA 0.00 -0.04 0.35 -0.75 4.63 4.19 3gvyB1 HIS 95 HB2 0.00 0.08 0.23 -0.04 3.26 3.53 3gvyB1 HIS 95 HB3 -0.00 -0.04 0.00 -0.04 3.20 3.12 3gvyB1 HIS 95 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3gvyB1 HIS 95 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 3gvyB1 ASP 96 H 0.07 0.61 -0.50 -0.55 8.40 8.03 3gvyB1 ASP 96 HA 0.02 0.01 0.48 -0.75 4.63 4.39 3gvyB1 ASP 96 HB2 0.02 0.16 0.22 -0.04 2.71 3.07 3gvyB1 ASP 96 HB3 0.01 -0.08 0.08 -0.04 2.70 2.67 3gvyB1 ALA 97 H -0.06 0.59 0.16 -0.55 8.40 8.54 3gvyB1 ALA 97 HA -0.29 -0.06 0.25 -0.75 4.34 3.48 3gvyB1 ALA 97 HB3 -0.36 0.02 0.14 -0.04 1.41 1.17 3gvyB1 ARG 98 H -0.13 0.62 -0.07 -0.55 8.46 8.33 3gvyB1 ARG 98 HA -0.01 -0.04 0.49 -0.75 4.34 4.02 3gvyB1 ARG 98 HB2 0.03 -0.02 0.03 -0.04 1.90 1.91 3gvyB1 ARG 98 HB3 0.05 0.12 0.03 -0.04 1.80 1.96 3gvyB1 ARG 98 HG2 0.07 -0.01 -0.22 -0.04 1.67 1.47 3gvyB1 ARG 98 HG3 0.09 -0.06 0.00 -0.04 1.67 1.67 3gvyB1 ARG 98 HD2 0.08 -0.03 -0.07 -0.04 3.22 3.15 3gvyB1 ARG 98 HD3 0.14 0.05 -0.05 -0.04 3.22 3.32 3gvyB1 THR 99 H -0.01 0.60 -0.16 -0.55 8.28 8.16 3gvyB1 THR 99 HA 0.02 -0.04 0.47 -0.75 4.39 4.09 3gvyB1 THR 99 HB -0.00 0.10 0.23 -0.04 4.32 4.61 3gvyB1 THR 99 HG23 0.00 -0.04 -0.02 -0.04 1.22 1.11 3gvyB1 LEU 100 H -0.07 0.56 -0.06 -0.55 8.37 8.26 3gvyB1 LEU 100 HA 0.02 -0.00 0.40 -0.75 4.35 4.02 3gvyB1 LEU 100 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 3gvyB1 LEU 100 HB3 -0.11 0.13 0.16 -0.04 1.64 1.77 3gvyB1 LEU 100 HG 0.25 -0.04 -0.48 -0.04 1.64 1.32 3gvyB1 LEU 100 HD13 0.15 -0.02 -0.00 -0.04 0.93 1.02 3gvyB1 LEU 100 HD23 0.18 -0.02 -0.19 -0.04 0.89 0.82 3gvyB1 TYR 101 H 0.00 0.90 0.01 -0.55 8.29 8.66 3gvyB1 TYR 101 HA 0.15 -0.06 0.36 -0.75 4.56 4.25 3gvyB1 TYR 101 HB2 0.09 0.16 0.12 -0.04 3.06 3.39 3gvyB1 TYR 101 HB3 0.20 -0.06 0.00 -0.04 2.98 3.08 3gvyB1 TYR 101 HD2 0.15 -0.06 -0.18 -0.04 7.15 7.01 3gvyB1 TYR 101 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 3gvyB1 ILE 102 H 0.07 0.53 -0.33 -0.55 8.25 7.97 3gvyB1 ILE 102 HA 0.02 0.06 0.53 -0.75 4.18 4.04 3gvyB1 ILE 102 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 3gvyB1 ILE 102 HG12 -0.01 0.11 0.03 -0.04 1.49 1.58 3gvyB1 ILE 102 HG13 -0.02 -0.08 -0.22 -0.04 1.21 0.85 3gvyB1 ILE 102 HG23 0.06 0.04 0.11 -0.04 0.93 1.09 3gvyB1 ILE 102 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 3gvyB1 GLU 103 H -0.07 0.47 -0.13 -0.55 8.60 8.32 3gvyB1 GLU 103 HA -0.10 0.02 0.19 -0.75 4.29 3.64 3gvyB1 GLU 103 HB2 -0.05 0.13 0.18 -0.04 2.09 2.31 3gvyB1 GLU 103 HB3 -0.13 0.09 0.15 -0.04 1.99 2.06 3gvyB1 GLU 103 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 3gvyB1 GLU 103 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 3gvyB1 ALA 104 H -0.40 0.35 -0.37 -0.55 8.40 7.43 3gvyB1 ALA 104 HA -1.49 0.03 0.59 -0.75 4.34 2.72 3gvyB1 ALA 104 HB3 -0.98 0.01 0.04 -0.04 1.41 0.44 3gvyB1 ARG 105 H -0.36 0.49 -0.23 -0.55 8.46 7.81 3gvyB1 ARG 105 HA -0.29 -0.03 0.41 -0.75 4.34 3.68 3gvyB1 ARG 105 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 3gvyB1 ARG 105 HB3 -0.06 0.13 0.26 -0.04 1.80 2.08 3gvyB1 ARG 105 HG2 0.04 0.03 0.14 -0.04 1.67 1.84 3gvyB1 ARG 105 HG3 0.05 -0.03 -0.01 -0.04 1.67 1.64 3gvyB1 ARG 105 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.12 3gvyB1 ARG 105 HD3 -0.02 -0.04 -0.83 -0.04 3.22 2.29 3gvyB1 ASP 106 H -0.16 0.39 -0.34 -0.55 8.40 7.74 3gvyB1 ASP 106 HA -0.04 0.13 1.09 -0.75 4.63 5.06 3gvyB1 ASP 106 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 3gvyB1 ASP 106 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 3gvyB1 HIS 107 H -0.10 0.28 -0.15 -0.55 8.41 7.89 3gvyB1 HIS 107 HA -0.01 0.09 0.65 -0.75 4.63 4.61 3gvyB1 HIS 107 HB2 0.06 0.12 0.20 -0.04 3.26 3.60 3gvyB1 HIS 107 HB3 -0.10 0.08 0.20 -0.04 3.20 3.34 3gvyB1 HIS 107 HD2 0.20 -0.02 -0.21 -0.04 6.97 6.88 3gvyB1 HIS 107 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 3gvyB1 CYS 108 H -0.08 0.54 -0.16 -0.55 8.50 8.25 3gvyB1 CYS 108 HA -0.16 -0.07 0.33 -0.75 4.58 3.94 3gvyB1 CYS 108 HB2 -0.06 0.24 0.06 -0.04 2.97 3.17 3gvyB1 CYS 108 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.92 3gvyB1 GLU 109 H -0.06 0.33 -0.20 -0.55 8.60 8.12 3gvyB1 GLU 109 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 3gvyB1 GLU 109 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 3gvyB1 GLU 109 HB3 -0.00 0.15 0.17 -0.04 1.99 2.26 3gvyB1 GLU 109 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 3gvyB1 GLU 109 HG3 0.08 0.02 -0.15 -0.04 2.34 2.24 3gvyB1 LYS 110 H -0.11 0.46 -0.39 -0.55 8.42 7.82 3gvyB1 LYS 110 HA -0.04 0.04 0.31 -0.75 4.32 3.87 3gvyB1 LYS 110 HB2 -0.12 0.16 0.26 -0.04 1.87 2.13 3gvyB1 LYS 110 HB3 -0.06 -0.07 0.05 -0.04 1.79 1.68 3gvyB1 LYS 110 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 3gvyB1 LYS 110 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 3gvyB1 LYS 110 HD2 -0.00 -0.06 -0.15 -0.04 1.69 1.43 3gvyB1 LYS 110 HD3 -0.02 0.44 0.14 -0.04 1.68 2.20 3gvyB1 LYS 110 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3gvyB1 LYS 110 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 3gvyB1 VAL 111 H -0.28 0.33 0.00 -0.55 8.24 7.75 3gvyB1 VAL 111 HA -0.13 0.15 0.67 -0.75 4.13 4.06 3gvyB1 VAL 111 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 3gvyB1 VAL 111 HG13 -0.30 -0.01 0.01 -0.04 0.97 0.63 3gvyB1 VAL 111 HG23 -0.23 -0.03 -0.04 -0.04 0.95 0.61 3gvyB1 ARG 112 H -0.30 0.34 -0.45 -0.55 8.46 7.49 3gvyB1 ARG 112 HA -0.89 0.07 0.30 -0.75 4.34 3.06 3gvyB1 ARG 112 HB2 -0.14 0.49 -0.17 -0.04 1.90 2.04 3gvyB1 ARG 112 HB3 -0.16 -0.11 0.35 -0.04 1.80 1.83 3gvyB1 ARG 112 HG2 0.06 -0.07 0.04 -0.04 1.67 1.67 3gvyB1 ARG 112 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 3gvyB1 ARG 112 HD2 -0.03 0.16 -0.11 -0.04 3.22 3.20 3gvyB1 ARG 112 HD3 -0.05 0.03 -0.19 -0.04 3.22 2.97 3gvyB1 ASP 113 H -0.32 0.45 -0.03 -0.55 8.40 7.95 3gvyB1 ASP 113 HA -0.14 0.27 0.96 -0.75 4.63 4.96 3gvyB1 ASP 113 HB2 -0.08 0.07 0.01 -0.04 2.71 2.66 3gvyB1 ASP 113 HB3 -0.07 -0.09 0.21 -0.04 2.70 2.71 3gvyB1 TYR 114 H -0.32 0.39 -0.27 -0.55 8.29 7.54 3gvyB1 TYR 114 HA 0.03 0.00 0.21 -0.75 4.56 4.04 3gvyB1 TYR 114 HB2 0.02 0.07 0.04 -0.04 3.06 3.15 3gvyB1 TYR 114 HB3 0.01 -0.00 0.03 -0.04 2.98 2.98 3gvyB1 TYR 114 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 3gvyB1 TYR 114 HE2 -0.00 0.03 0.05 -0.04 6.85 6.89 3gvyB1 PRO 115 HA 0.07 0.14 0.72 -0.51 4.44 4.86 3gvyB1 PRO 115 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 3gvyB1 PRO 115 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 3gvyB1 PRO 115 HG2 0.09 0.11 0.03 -0.04 2.03 2.21 3gvyB1 PRO 115 HG3 0.08 0.06 -0.01 -0.04 2.03 2.12 3gvyB1 PRO 115 HD2 0.08 0.07 -0.05 -0.04 3.68 3.75 3gvyB1 PRO 115 HD3 0.13 0.11 0.05 -0.04 3.65 3.90 3gvyB1 SER 116 H 0.09 0.19 -0.06 -0.55 8.46 8.13 3gvyB1 SER 116 HA 0.10 0.03 0.52 -0.75 4.49 4.40 3gvyB1 SER 116 HB2 0.12 0.11 0.15 -0.04 3.95 4.30 3gvyB1 SER 116 HB3 0.32 -0.04 0.03 -0.04 3.93 4.21 3gvyB1 LYS 117 H 0.09 0.74 -0.10 -0.55 8.42 8.60 3gvyB1 LYS 117 HA 0.11 0.01 0.36 -0.75 4.32 4.04 3gvyB1 LYS 117 HB2 0.06 -0.08 -0.14 -0.04 1.87 1.66 3gvyB1 LYS 117 HB3 0.16 0.03 0.08 -0.04 1.79 2.02 3gvyB1 LYS 117 HG2 0.12 0.03 -0.36 -0.04 1.46 1.20 3gvyB1 LYS 117 HG3 0.09 0.02 0.02 -0.04 1.46 1.54 3gvyB1 LYS 117 HD2 0.28 -0.04 -0.03 -0.04 1.69 1.86 3gvyB1 LYS 117 HD3 0.43 -0.01 -0.02 -0.04 1.68 2.03 3gvyB1 LYS 117 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 3gvyB1 LYS 117 HE3 0.09 0.01 -0.01 -0.04 2.99 3.03 3gvyB1 MET 118 H 0.10 0.42 -0.38 -0.55 8.47 8.06 3gvyB1 MET 118 HA 0.06 -0.01 0.48 -0.75 4.52 4.29 3gvyB1 MET 118 HB2 0.04 0.11 0.21 -0.04 2.15 2.47 3gvyB1 MET 118 HB3 0.02 -0.06 0.04 -0.04 2.03 1.98 3gvyB1 MET 118 HG2 0.08 0.31 0.11 -0.04 2.63 3.08 3gvyB1 MET 118 HG3 0.03 -0.04 0.02 -0.04 2.56 2.53 3gvyB1 MET 118 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 3gvyB1 LEU 119 H 0.03 0.65 0.06 -0.55 8.37 8.56 3gvyB1 LEU 119 HA -0.12 0.01 0.43 -0.75 4.35 3.91 3gvyB1 LEU 119 HB2 -0.10 0.04 0.16 -0.04 1.64 1.69 3gvyB1 LEU 119 HB3 -0.20 0.09 0.24 -0.04 1.64 1.73 3gvyB1 LEU 119 HG -0.62 -0.05 -0.15 -0.04 1.64 0.78 3gvyB1 LEU 119 HD13 -0.21 -0.01 0.02 -0.04 0.93 0.69 3gvyB1 LEU 119 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.58 3gvyB1 PHE 120 H 0.16 0.54 -0.14 -0.55 8.34 8.34 3gvyB1 PHE 120 HA -0.25 -0.03 0.39 -0.75 4.62 3.97 3gvyB1 PHE 120 HB2 -0.06 0.17 0.13 -0.04 3.15 3.35 3gvyB1 PHE 120 HB3 -0.07 0.06 0.06 -0.04 3.06 3.07 3gvyB1 PHE 120 HD2 -0.12 0.14 -0.04 -0.04 7.28 7.22 3gvyB1 PHE 120 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 3gvyB1 PHE 120 HZ 0.06 -0.09 -0.26 -0.04 7.32 6.99 3gvyB1 GLU 121 H 0.10 0.47 -0.09 -0.55 8.60 8.53 3gvyB1 GLU 121 HA 0.07 -0.01 0.45 -0.75 4.29 4.04 3gvyB1 GLU 121 HB2 0.04 0.07 0.18 -0.04 2.09 2.35 3gvyB1 GLU 121 HB3 0.04 -0.05 0.09 -0.04 1.99 2.02 3gvyB1 GLU 121 HG2 0.06 -0.07 0.05 -0.04 2.34 2.34 3gvyB1 GLU 121 HG3 0.07 0.26 0.12 -0.04 2.34 2.75 3gvyB1 GLU 122 H -0.03 0.62 -0.34 -0.55 8.60 8.31 3gvyB1 GLU 122 HA -0.01 0.02 0.72 -0.75 4.29 4.27 3gvyB1 GLU 122 HB2 -0.10 0.21 0.22 -0.04 2.09 2.38 3gvyB1 GLU 122 HB3 -0.06 -0.09 0.01 -0.04 1.99 1.81 3gvyB1 GLU 122 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 3gvyB1 GLU 122 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.21 3gvyB1 LEU 123 H -0.18 0.57 0.14 -0.55 8.37 8.36 3gvyB1 LEU 123 HA -0.26 0.00 0.35 -0.75 4.35 3.69 3gvyB1 LEU 123 HB2 -0.54 0.04 0.17 -0.04 1.64 1.28 3gvyB1 LEU 123 HB3 -0.59 -0.05 -0.02 -0.04 1.64 0.94 3gvyB1 LEU 123 HG -0.56 0.10 -0.03 -0.04 1.64 1.11 3gvyB1 LEU 123 HD13 -0.96 -0.02 -0.07 -0.04 0.93 -0.15 3gvyB1 LEU 123 HD23 -0.86 -0.01 -0.01 -0.04 0.89 -0.03 3gvyB1 ILE 124 H 0.05 0.66 -0.20 -0.55 8.25 8.21 3gvyB1 ILE 124 HA 0.22 -0.00 0.46 -0.75 4.18 4.11 3gvyB1 ILE 124 HB 0.08 0.11 0.13 -0.04 1.89 2.17 3gvyB1 ILE 124 HG12 0.23 -0.11 -0.01 -0.04 1.49 1.56 3gvyB1 ILE 124 HG13 0.11 0.52 0.09 -0.04 1.21 1.89 3gvyB1 ILE 124 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.92 3gvyB1 ILE 124 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 3gvyB1 ALA 125 H 0.05 0.41 -0.12 -0.55 8.40 8.19 3gvyB1 ALA 125 HA 0.06 -0.04 0.28 -0.75 4.34 3.88 3gvyB1 ALA 125 HB3 0.03 0.05 0.15 -0.04 1.41 1.60 3gvyB1 ASP 126 H 0.06 0.36 -0.50 -0.55 8.40 7.78 3gvyB1 ASP 126 HA 0.09 0.07 0.75 -0.75 4.63 4.78 3gvyB1 ASP 126 HB2 0.13 0.11 0.08 -0.04 2.71 3.00 3gvyB1 ASP 126 HB3 0.23 -0.05 0.03 -0.04 2.70 2.87 3gvyB1 GLU 127 H 0.15 0.65 0.10 -0.55 8.60 8.96 3gvyB1 GLU 127 HA 0.21 0.06 0.77 -0.75 4.29 4.58 3gvyB1 GLU 127 HB2 0.14 0.06 0.16 -0.04 2.09 2.41 3gvyB1 GLU 127 HB3 0.11 -0.07 0.14 -0.04 1.99 2.12 3gvyB1 GLU 127 HG2 0.27 0.14 0.07 -0.04 2.34 2.78 3gvyB1 GLU 127 HG3 0.33 -0.05 -0.04 -0.04 2.34 2.54 3gvyB1 GLU 128 H 0.10 0.48 -0.24 -0.55 8.60 8.40 3gvyB1 GLU 128 HA 0.05 0.03 0.47 -0.75 4.29 4.09 3gvyB1 GLU 128 HB2 0.07 0.13 0.11 -0.04 2.09 2.36 3gvyB1 GLU 128 HB3 0.06 -0.03 -0.02 -0.04 1.99 1.95 3gvyB1 GLU 128 HG2 0.08 0.01 -0.06 -0.04 2.34 2.32 3gvyB1 GLU 128 HG3 0.07 -0.05 -0.43 -0.04 2.34 1.89 3gvyB1 GLY 129 H 0.09 0.57 -0.01 -0.55 8.43 8.53 3gvyB1 GLY 129 HA2 0.09 0.02 0.50 -0.51 4.01 4.10 3gvyB1 GLY 129 HA3 0.09 0.13 0.31 -0.51 4.01 4.03 3gvyB1 HIS 130 H 0.21 0.29 -0.58 -0.55 8.41 7.79 3gvyB1 HIS 130 HA 0.11 0.06 0.43 -0.75 4.63 4.47 3gvyB1 HIS 130 HB2 0.11 0.12 0.11 -0.04 3.26 3.56 3gvyB1 HIS 130 HB3 0.11 0.10 0.08 -0.04 3.20 3.45 3gvyB1 HIS 130 HD2 0.04 -0.03 0.07 -0.04 6.97 7.00 3gvyB1 HIS 130 HE1 -0.21 0.00 -0.01 -0.04 7.75 7.49 3gvyB1 ILE 131 H 0.09 0.38 -0.18 -0.55 8.25 7.98 3gvyB1 ILE 131 HA -0.11 0.02 0.45 -0.75 4.18 3.79 3gvyB1 ILE 131 HB -0.02 0.06 0.25 -0.04 1.89 2.14 3gvyB1 ILE 131 HG12 -0.36 -0.03 0.05 -0.04 1.49 1.11 3gvyB1 ILE 131 HG13 -0.09 0.05 0.07 -0.04 1.21 1.20 3gvyB1 ILE 131 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 3gvyB1 ILE 131 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.56 3gvyB1 ASP 132 H 0.06 0.79 0.03 -0.55 8.40 8.73 3gvyB1 ASP 132 HA 0.01 -0.04 0.32 -0.75 4.63 4.17 3gvyB1 ASP 132 HB2 0.04 0.00 0.11 -0.04 2.71 2.83 3gvyB1 ASP 132 HB3 0.08 0.12 0.12 -0.04 2.70 2.98 3gvyB1 TYR 133 H 0.21 0.39 -0.58 -0.55 8.29 7.75 3gvyB1 TYR 133 HA 0.03 -0.00 0.44 -0.75 4.56 4.27 3gvyB1 TYR 133 HB2 0.08 0.04 0.10 -0.04 3.06 3.24 3gvyB1 TYR 133 HB3 0.14 0.13 0.18 -0.04 2.98 3.40 3gvyB1 TYR 133 HD2 0.06 0.04 -0.06 -0.04 7.15 7.15 3gvyB1 TYR 133 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 3gvyB1 LEU 134 H 0.04 0.71 0.10 -0.55 8.37 8.67 3gvyB1 LEU 134 HA -0.29 -0.02 0.38 -0.75 4.35 3.66 3gvyB1 LEU 134 HB2 -0.14 0.02 0.15 -0.04 1.64 1.62 3gvyB1 LEU 134 HB3 -0.13 -0.05 0.03 -0.04 1.64 1.45 3gvyB1 LEU 134 HG -0.14 0.14 0.09 -0.04 1.64 1.69 3gvyB1 LEU 134 HD13 -0.39 -0.02 -0.19 -0.04 0.93 0.29 3gvyB1 LEU 134 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 3gvyB1 GLU 135 H -0.09 1.05 -0.08 -0.55 8.60 8.93 3gvyB1 GLU 135 HA -0.08 -0.02 0.42 -0.75 4.29 3.85 3gvyB1 GLU 135 HB2 -0.05 0.05 0.18 -0.04 2.09 2.23 3gvyB1 GLU 135 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 3gvyB1 GLU 135 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 3gvyB1 GLU 135 HG3 -0.05 0.19 -0.11 -0.04 2.34 2.33 3gvyB1 THR 136 H -0.09 0.56 0.01 -0.55 8.28 8.22 3gvyB1 THR 136 HA -0.08 -0.10 0.34 -0.75 4.39 3.80 3gvyB1 THR 136 HB -0.13 0.19 0.17 -0.04 4.32 4.51 3gvyB1 THR 136 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 3gvyB1 GLN 137 H -0.28 0.42 -0.65 -0.55 8.47 7.41 3gvyB1 GLN 137 HA -0.15 0.01 0.54 -0.75 4.36 4.01 3gvyB1 GLN 137 HB2 -0.54 0.20 0.11 -0.04 2.15 1.88 3gvyB1 GLN 137 HB3 -0.25 0.01 0.03 -0.04 2.02 1.78 3gvyB1 GLN 137 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.35 3gvyB1 GLN 137 HG3 0.00 -0.09 0.07 -0.04 2.39 2.34 3gvyB1 GLN 137 HE21 0.14 0.02 -0.03 -0.04 6.97 7.05 3gvyB1 GLN 137 HE22 0.47 -0.04 -0.01 -0.04 7.69 8.07 3gvyB1 ILE 138 H -0.18 0.86 0.12 -0.55 8.25 8.50 3gvyB1 ILE 138 HA -0.24 -0.03 0.70 -0.75 4.18 3.85 3gvyB1 ILE 138 HB -0.11 0.14 0.25 -0.04 1.89 2.13 3gvyB1 ILE 138 HG12 -0.15 0.22 0.08 -0.04 1.49 1.60 3gvyB1 ILE 138 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.04 3gvyB1 ILE 138 HG23 -0.10 -0.03 -0.12 -0.04 0.93 0.64 3gvyB1 ILE 138 HD13 -0.13 -0.04 -0.01 -0.04 0.88 0.66 3gvyB1 ASP 139 H -0.10 0.38 -0.08 -0.55 8.40 8.05 3gvyB1 ASP 139 HA -0.06 -0.00 0.31 -0.75 4.63 4.12 3gvyB1 ASP 139 HB2 -0.06 0.10 0.09 -0.04 2.71 2.80 3gvyB1 ASP 139 HB3 -0.04 0.00 -0.09 -0.04 2.70 2.52 3gvyB1 LEU 140 H -0.09 0.56 -0.23 -0.55 8.37 8.07 3gvyB1 LEU 140 HA -0.02 -0.01 0.32 -0.75 4.35 3.89 3gvyB1 LEU 140 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 3gvyB1 LEU 140 HB3 -0.03 0.07 0.15 -0.04 1.64 1.80 3gvyB1 LEU 140 HG 0.18 -0.03 -0.19 -0.04 1.64 1.56 3gvyB1 LEU 140 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 3gvyB1 LEU 140 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 3gvyB1 MET 141 H -0.29 0.58 -0.19 -0.55 8.47 8.02 3gvyB1 MET 141 HA -0.20 -0.07 0.20 -0.75 4.52 3.70 3gvyB1 MET 141 HB2 -0.90 0.21 0.20 -0.04 2.15 1.62 3gvyB1 MET 141 HB3 -0.33 0.01 0.22 -0.04 2.03 1.88 3gvyB1 MET 141 HG2 -0.20 -0.09 -0.16 -0.04 2.63 2.14 3gvyB1 MET 141 HG3 -0.57 -0.06 -0.03 -0.04 2.56 1.86 3gvyB1 MET 141 HE3 -0.36 0.04 -0.03 -0.04 2.10 1.72 3gvyB1 GLY 142 H -0.15 0.63 0.02 -0.55 8.43 8.39 3gvyB1 GLY 142 HA2 -0.07 -0.12 0.38 -0.51 4.01 3.69 3gvyB1 GLY 142 HA3 -0.07 0.05 0.27 -0.51 4.01 3.74 3gvyB1 SER 143 H -0.05 0.53 -0.45 -0.55 8.46 7.94 3gvyB1 SER 143 HA -0.02 0.10 0.60 -0.75 4.49 4.41 3gvyB1 SER 143 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.86 3gvyB1 SER 143 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.82 3gvyB1 ILE 144 H -0.00 0.63 0.14 -0.55 8.25 8.47 3gvyB1 ILE 144 HA 0.01 0.17 0.91 -0.75 4.18 4.52 3gvyB1 ILE 144 HB 0.03 -0.07 0.23 -0.04 1.89 2.05 3gvyB1 ILE 144 HG12 0.07 0.12 -0.01 -0.04 1.49 1.63 3gvyB1 ILE 144 HG13 0.08 0.04 -0.04 -0.04 1.21 1.25 3gvyB1 ILE 144 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 3gvyB1 ILE 144 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.85 3gvyB1 GLY 145 H -0.01 0.26 -0.63 -0.55 8.43 7.51 3gvyB1 GLY 145 HA2 -0.01 0.06 0.38 -0.51 4.01 3.92 3gvyB1 GLY 145 HA3 0.01 0.01 0.46 -0.51 4.01 3.98 3gvyB1 GLU 146 H -0.02 0.20 0.09 -0.55 8.60 8.32 3gvyB1 GLU 146 HA -0.02 0.07 0.38 -0.75 4.29 3.98 3gvyB1 GLU 146 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 3gvyB1 GLU 146 HB3 -0.05 -0.05 0.17 -0.04 1.99 2.02 3gvyB1 GLU 146 HG2 -0.12 -0.05 -0.02 -0.04 2.34 2.12 3gvyB1 GLU 146 HG3 -0.09 0.10 -0.24 -0.04 2.34 2.07 3gvyB1 GLN 147 H 0.03 0.06 -0.87 -0.55 8.47 7.14 3gvyB1 GLN 147 HA 0.04 0.18 0.87 -0.75 4.36 4.70 3gvyB1 GLN 147 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 3gvyB1 GLN 147 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 3gvyB1 GLN 147 HG2 0.02 0.03 -0.08 -0.04 2.40 2.33 3gvyB1 GLN 147 HG3 0.03 -0.00 0.05 -0.04 2.39 2.43 3gvyB1 GLN 147 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 3gvyB1 GLN 147 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3gvyB1 ASN 148 H 0.04 0.24 0.16 -0.55 8.53 8.43 3gvyB1 ASN 148 HA 0.04 0.09 0.68 -0.75 4.76 4.82 3gvyB1 ASN 148 HB2 0.05 0.50 0.36 -0.04 2.88 3.75 3gvyB1 ASN 148 HB3 0.03 -0.04 0.09 -0.04 2.79 2.83 3gvyB1 ASN 148 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 3gvyB1 ASN 148 HD22 0.02 -0.07 0.19 -0.04 7.74 7.84 3gvyB1 TYR 149 H 0.14 0.56 0.09 -0.55 8.29 8.53 3gvyB1 TYR 149 HA -0.01 0.05 0.38 -0.75 4.56 4.23 3gvyB1 TYR 149 HB2 -0.04 0.11 0.00 -0.04 3.06 3.10 3gvyB1 TYR 149 HB3 -0.06 -0.08 -0.02 -0.04 2.98 2.78 3gvyB1 TYR 149 HD2 -0.09 -0.01 -0.21 -0.04 7.15 6.79 3gvyB1 TYR 149 HE2 -0.10 -0.02 -0.06 -0.04 6.85 6.63 3gvyB1 GLY 150 H 0.12 0.08 -0.64 -0.55 8.43 7.45 3gvyB1 GLY 150 HA2 -0.19 -0.04 0.34 -0.51 4.01 3.61 3gvyB1 GLY 150 HA3 0.13 0.12 0.17 -0.51 4.01 3.92 3gvyB1 MET 151 H 0.07 0.33 -0.29 -0.55 8.47 8.03 3gvyB1 MET 151 HA 0.12 0.04 0.34 -0.75 4.52 4.26 3gvyB1 MET 151 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 3gvyB1 MET 151 HB3 0.03 0.06 0.17 -0.04 2.03 2.26 3gvyB1 MET 151 HG2 0.03 -0.03 0.05 -0.04 2.63 2.63 3gvyB1 MET 151 HG3 0.02 -0.01 0.03 -0.04 2.56 2.57 3gvyB1 MET 151 HE3 0.01 0.01 -0.22 -0.04 2.10 1.85 3gvyB1 LEU 152 H -0.03 0.61 0.06 -0.55 8.37 8.46 3gvyB1 LEU 152 HA -0.02 0.01 0.48 -0.75 4.35 4.06 3gvyB1 LEU 152 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 3gvyB1 LEU 152 HB3 -0.20 0.12 0.08 -0.04 1.64 1.59 3gvyB1 LEU 152 HG -0.09 -0.01 -0.09 -0.04 1.64 1.41 3gvyB1 LEU 152 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.96 3gvyB1 LEU 152 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 3gvyB1 ASN 153 H -0.06 0.32 -0.74 -0.55 8.53 7.52 3gvyB1 ASN 153 HA -0.03 0.14 0.84 -0.75 4.76 4.96 3gvyB1 ASN 153 HB2 -0.15 0.23 0.09 -0.04 2.88 3.01 3gvyB1 ASN 153 HB3 -0.02 -0.30 0.20 -0.04 2.79 2.64 3gvyB1 ASN 153 HD21 -1.54 -0.10 -0.07 -0.04 7.03 5.27 3gvyB1 ASN 153 HD22 -1.07 0.61 -0.01 -0.04 7.74 7.22 3gvyB1 ALA 154 H 0.06 0.53 -0.19 -0.55 8.40 8.25 3gvyB1 ALA 154 HA 0.09 0.04 1.06 -0.75 4.34 4.77 3gvyB1 ALA 154 HB3 0.03 0.03 0.19 -0.04 1.41 1.62 3gvyB1 LYS 155 H -0.01 0.37 0.36 -0.55 8.42 8.58 3gvyB1 LYS 155 HA 0.01 0.17 0.52 -0.75 4.32 4.26 3gvyB1 LYS 155 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 3gvyB1 LYS 155 HB3 -0.00 -0.10 0.14 -0.04 1.79 1.79 3gvyB1 LYS 155 HG2 0.01 0.12 0.08 -0.04 1.46 1.63 3gvyB1 LYS 155 HG3 0.02 -0.12 -0.45 -0.04 1.46 0.87 3gvyB1 LYS 155 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 3gvyB1 LYS 155 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3gvyB1 LYS 155 HE2 0.01 0.04 -0.06 -0.04 2.99 2.95 3gvyB1 LYS 155 HE3 0.03 -0.11 -0.21 -0.04 2.99 2.66 3gvyB1 PRO 156 HA -0.01 0.36 1.18 -0.51 4.44 5.45 3gvyB1 PRO 156 HB2 -0.01 -0.02 0.12 -0.04 2.28 2.34 3gvyB1 PRO 156 HB3 -0.01 0.09 0.06 -0.04 2.02 2.13 3gvyB1 PRO 156 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 3gvyB1 PRO 156 HG3 -0.00 0.12 -0.15 -0.04 2.03 1.96 3gvyB1 PRO 156 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 3gvyB1 PRO 156 HD3 0.00 0.20 0.13 -0.04 3.65 3.94 3gvyB1 ALA 157 H -0.01 0.16 0.13 -0.55 8.40 8.14 3gvyB1 ALA 157 HA -0.01 0.19 0.67 -0.75 4.34 4.43 3gvyB1 ALA 157 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3gvyB1 ASP 158 H -0.01 0.05 -0.53 -0.55 8.40 7.35 3gvyB1 ASP 158 HA -0.01 0.24 0.51 -0.75 4.63 4.61 3gvyB1 ASP 158 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 3gvyB1 ASP 158 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74