============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 33 0.840 4.941 -19.347 -3.266 -99.200 -91.000 TYR 41 0.840 20.805 4.506 0.003 -99.200 -91.000 PHE 55 1.000 18.820 -9.992 -2.130 -99.200 -91.000 PHE 59 1.000 17.872 -15.564 -3.793 -99.200 -91.000 PHE 67 1.000 20.040 2.295 -3.240 -99.200 -91.000 PHE 84 1.000 19.636 2.779 -13.069 -99.200 -91.000 HIS 94 0.900 12.151 11.391 -1.155 -99.200 -91.000 PHE 96 1.000 12.556 16.073 -0.710 -99.200 -91.000 PHE 117 1.000 9.162 1.469 -10.222 -99.200 -91.000 HIS 124 0.900 7.258 9.812 6.753 -99.200 -91.000 PHE 130 1.000 7.979 21.086 5.784 -99.200 -91.000 TYR 150 0.840 4.214 8.274 -12.012 -99.200 -91.000 PHE 170 1.000 4.492 -1.629 -12.576 -99.200 -91.000 PHE 180 1.000 -8.327 2.983 -6.546 -99.200 -91.000 TYR 191 0.840 10.759 -7.907 6.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1yA1 ARG 5 HA 0.02 -0.14 0.24 -0.75 4.34 3.71 3g1yA1 ARG 5 HB2 0.06 0.06 0.07 -0.04 1.90 2.06 3g1yA1 ARG 5 HB3 0.03 -0.15 -0.03 -0.04 1.80 1.61 3g1yA1 ARG 5 HG2 0.06 0.20 0.12 -0.04 1.67 2.01 3g1yA1 ARG 5 HG3 0.04 -0.12 0.06 -0.04 1.67 1.60 3g1yA1 ARG 5 HD2 0.05 -0.09 0.05 -0.04 3.22 3.19 3g1yA1 ARG 5 HD3 0.09 0.05 0.06 -0.04 3.22 3.37 3g1yA1 VAL 6 H 0.01 0.07 0.10 -0.55 8.24 7.87 3g1yA1 VAL 6 HA -0.01 0.15 0.40 -0.75 4.13 3.92 3g1yA1 VAL 6 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 3g1yA1 VAL 6 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 3g1yA1 VAL 6 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 3g1yA1 ASP 7 H -0.01 0.02 -0.23 -0.55 8.40 7.64 3g1yA1 ASP 7 HA -0.03 0.12 0.51 -0.75 4.63 4.48 3g1yA1 ASP 7 HB2 -0.02 0.01 0.10 -0.04 2.71 2.75 3g1yA1 ASP 7 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 3g1yA1 VAL 8 H -0.04 0.41 -0.51 -0.55 8.24 7.54 3g1yA1 VAL 8 HA -0.14 0.12 0.95 -0.75 4.13 4.31 3g1yA1 VAL 8 HB -0.20 -0.12 0.07 -0.04 2.12 1.83 3g1yA1 VAL 8 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 3g1yA1 VAL 8 HG23 0.03 0.15 -0.08 -0.04 0.95 1.00 3g1yA1 MET 9 H -0.46 0.03 0.07 -0.55 8.47 7.56 3g1yA1 MET 9 HA -0.19 0.03 0.33 -0.75 4.52 3.94 3g1yA1 MET 9 HB2 -0.28 0.01 0.03 -0.04 2.15 1.87 3g1yA1 MET 9 HB3 -0.96 -0.04 0.01 -0.04 2.03 0.99 3g1yA1 MET 9 HG2 -0.15 0.01 -0.51 -0.04 2.63 1.94 3g1yA1 MET 9 HG3 -0.09 0.03 -0.11 -0.04 2.56 2.35 3g1yA1 MET 9 HE3 0.16 0.00 -0.15 -0.04 2.10 2.07 3g1yA1 ASP 10 H -0.09 0.14 0.11 -0.55 8.40 8.01 3g1yA1 ASP 10 HA 0.00 0.21 0.82 -0.75 4.63 4.91 3g1yA1 ASP 10 HB2 -0.02 0.12 0.04 -0.04 2.71 2.81 3g1yA1 ASP 10 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.74 3g1yA1 VAL 11 H 0.12 0.30 0.02 -0.55 8.24 8.12 3g1yA1 VAL 11 HA 0.07 0.09 0.70 -0.75 4.13 4.24 3g1yA1 VAL 11 HB 0.21 0.07 0.01 -0.04 2.12 2.36 3g1yA1 VAL 11 HG13 0.10 -0.02 -0.34 -0.04 0.97 0.67 3g1yA1 VAL 11 HG23 0.27 0.00 -0.27 -0.04 0.95 0.91 3g1yA1 MET 12 H 0.05 0.11 0.11 -0.55 8.47 8.19 3g1yA1 MET 12 HA 0.04 0.03 0.39 -0.75 4.52 4.23 3g1yA1 MET 12 HB2 0.04 0.05 0.10 -0.04 2.15 2.29 3g1yA1 MET 12 HB3 0.05 -0.21 0.15 -0.04 2.03 1.98 3g1yA1 MET 12 HG2 0.05 0.17 -0.23 -0.04 2.63 2.58 3g1yA1 MET 12 HG3 0.03 -0.04 -0.00 -0.04 2.56 2.50 3g1yA1 MET 12 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.98 3g1yA1 ASN 13 H 0.05 0.12 0.23 -0.55 8.53 8.39 3g1yA1 ASN 13 HA 0.04 0.03 0.39 -0.75 4.76 4.47 3g1yA1 ASN 13 HB2 0.07 0.29 -0.06 -0.04 2.88 3.14 3g1yA1 ASN 13 HB3 0.05 -0.04 0.24 -0.04 2.79 3.00 3g1yA1 ASN 13 HD21 0.11 -0.05 0.05 -0.04 7.03 7.10 3g1yA1 ASN 13 HD22 0.13 0.48 0.13 -0.04 7.74 8.43 3g1yA1 ARG 14 H 0.07 0.46 -0.42 -0.55 8.46 8.01 3g1yA1 ARG 14 HA 0.08 0.00 0.27 -0.75 4.34 3.95 3g1yA1 ARG 14 HB2 0.03 0.15 -0.14 -0.04 1.90 1.90 3g1yA1 ARG 14 HB3 0.03 -0.09 0.29 -0.04 1.80 1.99 3g1yA1 ARG 14 HG2 0.07 0.14 0.17 -0.04 1.67 2.02 3g1yA1 ARG 14 HG3 0.05 -0.13 -0.05 -0.04 1.67 1.50 3g1yA1 ARG 14 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 3g1yA1 ARG 14 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 3g1yA1 LEU 15 H 0.06 0.42 -0.45 -0.55 8.37 7.85 3g1yA1 LEU 15 HA 0.03 0.20 1.04 -0.75 4.35 4.87 3g1yA1 LEU 15 HB2 0.02 0.11 -0.12 -0.04 1.64 1.61 3g1yA1 LEU 15 HB3 0.04 0.08 0.05 -0.04 1.64 1.77 3g1yA1 LEU 15 HG 0.03 -0.09 -0.39 -0.04 1.64 1.14 3g1yA1 LEU 15 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 3g1yA1 LEU 15 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 3g1yA1 ILE 16 H 0.03 0.80 0.30 -0.55 8.25 8.83 3g1yA1 ILE 16 HA 0.04 0.25 0.93 -0.75 4.18 4.64 3g1yA1 ILE 16 HB 0.01 -0.05 -0.06 -0.04 1.89 1.75 3g1yA1 ILE 16 HG12 0.06 0.00 -0.23 -0.04 1.49 1.29 3g1yA1 ILE 16 HG13 0.06 0.02 -0.38 -0.04 1.21 0.88 3g1yA1 ILE 16 HG23 -0.02 -0.02 -0.39 -0.04 0.93 0.46 3g1yA1 ILE 16 HD13 0.06 -0.01 -0.28 -0.04 0.88 0.60 3g1yA1 LEU 17 H 0.03 0.54 0.31 -0.55 8.37 8.70 3g1yA1 LEU 17 HA 0.05 0.25 0.82 -0.75 4.35 4.72 3g1yA1 LEU 17 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 3g1yA1 LEU 17 HB3 0.05 0.03 0.16 -0.04 1.64 1.84 3g1yA1 LEU 17 HG 0.10 -0.13 -0.46 -0.04 1.64 1.10 3g1yA1 LEU 17 HD13 0.14 0.02 -0.01 -0.04 0.93 1.03 3g1yA1 LEU 17 HD23 0.08 0.01 -0.14 -0.04 0.89 0.79 3g1yA1 ALA 18 H 0.08 0.69 0.22 -0.55 8.40 8.84 3g1yA1 ALA 18 HA 0.02 0.15 0.71 -0.75 4.34 4.46 3g1yA1 ALA 18 HB3 0.08 -0.04 -0.06 -0.04 1.41 1.34 3g1yA1 MET 19 H -0.01 0.57 0.13 -0.55 8.47 8.61 3g1yA1 MET 19 HA -0.05 0.02 0.67 -0.75 4.52 4.41 3g1yA1 MET 19 HB2 0.07 0.04 -0.01 -0.04 2.15 2.21 3g1yA1 MET 19 HB3 -0.06 0.08 0.13 -0.04 2.03 2.14 3g1yA1 MET 19 HG2 0.26 0.09 -0.03 -0.04 2.63 2.90 3g1yA1 MET 19 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.48 3g1yA1 MET 19 HE3 0.08 0.04 -0.01 -0.04 2.10 2.16 3g1yA1 ASP 20 H -0.39 0.26 0.08 -0.55 8.40 7.81 3g1yA1 ASP 20 HA -0.09 0.14 0.69 -0.75 4.63 4.62 3g1yA1 ASP 20 HB2 -0.11 -0.01 0.01 -0.04 2.71 2.57 3g1yA1 ASP 20 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 3g1yA1 LEU 21 H -0.35 0.05 -0.23 -0.55 8.37 7.30 3g1yA1 LEU 21 HA -0.16 0.06 0.44 -0.75 4.35 3.94 3g1yA1 LEU 21 HB2 -0.10 0.04 -0.04 -0.04 1.64 1.50 3g1yA1 LEU 21 HB3 -0.06 -0.11 -0.00 -0.04 1.64 1.42 3g1yA1 LEU 21 HG -0.62 -0.07 -0.02 -0.04 1.64 0.89 3g1yA1 LEU 21 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 3g1yA1 LEU 21 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 3g1yA1 MET 22 H -0.03 0.10 0.13 -0.55 8.47 8.13 3g1yA1 MET 22 HA 0.00 0.18 0.60 -0.75 4.52 4.55 3g1yA1 MET 22 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 3g1yA1 MET 22 HB3 0.01 0.09 0.04 -0.04 2.03 2.12 3g1yA1 MET 22 HG2 -0.00 -0.06 -0.22 -0.04 2.63 2.30 3g1yA1 MET 22 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 3g1yA1 MET 22 HE3 0.01 0.02 0.03 -0.04 2.10 2.11 3g1yA1 ASN 23 H 0.00 0.02 -0.06 -0.55 8.53 7.94 3g1yA1 ASN 23 HA 0.02 0.24 0.80 -0.75 4.76 5.07 3g1yA1 ASN 23 HB2 0.01 0.10 0.05 -0.04 2.88 3.00 3g1yA1 ASN 23 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 3g1yA1 ASN 23 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 3g1yA1 ASN 23 HD22 0.01 0.07 0.02 -0.04 7.74 7.81 3g1yA1 ARG 24 H 0.04 0.28 0.12 -0.55 8.46 8.35 3g1yA1 ARG 24 HA 0.10 0.10 0.30 -0.75 4.34 4.09 3g1yA1 ARG 24 HB2 0.06 0.11 0.10 -0.04 1.90 2.13 3g1yA1 ARG 24 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 3g1yA1 ARG 24 HG2 0.03 -0.01 -0.28 -0.04 1.67 1.37 3g1yA1 ARG 24 HG3 0.07 -0.00 -0.03 -0.04 1.67 1.66 3g1yA1 ARG 24 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 3g1yA1 ARG 24 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 3g1yA1 ASP 25 H 0.03 0.11 -0.10 -0.55 8.40 7.89 3g1yA1 ASP 25 HA 0.02 0.12 0.36 -0.75 4.63 4.37 3g1yA1 ASP 25 HB2 0.02 -0.06 0.05 -0.04 2.71 2.68 3g1yA1 ASP 25 HB3 0.02 0.08 0.00 -0.04 2.70 2.75 3g1yA1 ASP 26 H 0.03 0.04 -0.27 -0.55 8.40 7.64 3g1yA1 ASP 26 HA 0.02 0.10 0.41 -0.75 4.63 4.41 3g1yA1 ASP 26 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 3g1yA1 ASP 26 HB3 0.02 0.06 0.03 -0.04 2.70 2.78 3g1yA1 ALA 27 H 0.05 0.59 -0.16 -0.55 8.40 8.33 3g1yA1 ALA 27 HA 0.07 -0.04 0.36 -0.75 4.34 3.98 3g1yA1 ALA 27 HB3 0.23 0.01 -0.05 -0.04 1.41 1.56 3g1yA1 LEU 28 H 0.03 0.65 -0.10 -0.55 8.37 8.40 3g1yA1 LEU 28 HA -0.15 0.04 0.39 -0.75 4.35 3.87 3g1yA1 LEU 28 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3g1yA1 LEU 28 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 3g1yA1 LEU 28 HG -0.03 0.12 0.04 -0.04 1.64 1.73 3g1yA1 LEU 28 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 3g1yA1 LEU 28 HD23 -0.43 -0.00 -0.09 -0.04 0.89 0.33 3g1yA1 ARG 29 H 0.01 0.49 -0.14 -0.55 8.46 8.27 3g1yA1 ARG 29 HA 0.01 0.03 0.37 -0.75 4.34 4.00 3g1yA1 ARG 29 HB2 0.02 0.05 0.13 -0.04 1.90 2.05 3g1yA1 ARG 29 HB3 0.01 0.04 0.17 -0.04 1.80 1.98 3g1yA1 ARG 29 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 3g1yA1 ARG 29 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 3g1yA1 ARG 29 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3g1yA1 ARG 29 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 3g1yA1 VAL 30 H 0.00 0.48 -0.13 -0.55 8.24 8.05 3g1yA1 VAL 30 HA -0.00 0.02 0.35 -0.75 4.13 3.74 3g1yA1 VAL 30 HB 0.05 0.05 0.10 -0.04 2.12 2.28 3g1yA1 VAL 30 HG13 0.09 -0.03 -0.21 -0.04 0.97 0.78 3g1yA1 VAL 30 HG23 0.07 0.05 0.06 -0.04 0.95 1.09 3g1yA1 THR 31 H -0.09 0.47 -0.15 -0.55 8.28 7.96 3g1yA1 THR 31 HA -0.12 -0.01 0.31 -0.75 4.39 3.82 3g1yA1 THR 31 HB -0.56 0.08 0.08 -0.04 4.32 3.88 3g1yA1 THR 31 HG23 -0.13 -0.00 -0.14 -0.04 1.22 0.91 3g1yA1 GLY 32 H -0.54 0.58 -0.16 -0.55 8.43 7.77 3g1yA1 GLY 32 HA2 -0.82 0.08 0.43 -0.51 4.01 3.19 3g1yA1 GLY 32 HA3 -0.26 0.06 0.31 -0.51 4.01 3.60 3g1yA1 GLU 33 H -0.12 0.44 -0.23 -0.55 8.60 8.15 3g1yA1 GLU 33 HA -0.02 0.04 0.44 -0.75 4.29 4.00 3g1yA1 GLU 33 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 3g1yA1 GLU 33 HB3 0.02 -0.19 0.09 -0.04 1.99 1.87 3g1yA1 GLU 33 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 3g1yA1 GLU 33 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 3g1yA1 VAL 34 H -0.09 0.40 -0.49 -0.55 8.24 7.51 3g1yA1 VAL 34 HA 0.20 0.16 1.01 -0.75 4.13 4.74 3g1yA1 VAL 34 HB 0.12 -0.06 0.09 -0.04 2.12 2.22 3g1yA1 VAL 34 HG13 0.04 0.01 -0.31 -0.04 0.97 0.67 3g1yA1 VAL 34 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 3g1yA1 ARG 35 H -0.10 0.38 -0.08 -0.55 8.46 8.11 3g1yA1 ARG 35 HA -0.02 0.22 0.47 -0.75 4.34 4.26 3g1yA1 ARG 35 HB2 -0.14 0.01 0.19 -0.04 1.90 1.92 3g1yA1 ARG 35 HB3 -0.04 0.01 0.14 -0.04 1.80 1.87 3g1yA1 ARG 35 HG2 0.10 0.05 0.11 -0.04 1.67 1.89 3g1yA1 ARG 35 HG3 0.01 -0.07 -0.06 -0.04 1.67 1.52 3g1yA1 ARG 35 HD2 0.03 0.29 0.30 -0.04 3.22 3.80 3g1yA1 ARG 35 HD3 0.09 -0.17 0.03 -0.04 3.22 3.13 3g1yA1 GLU 36 H -0.15 0.08 -0.42 -0.55 8.60 7.57 3g1yA1 GLU 36 HA -0.15 0.12 0.45 -0.75 4.29 3.96 3g1yA1 GLU 36 HB2 -0.24 -0.01 0.05 -0.04 2.09 1.85 3g1yA1 GLU 36 HB3 -0.74 -0.01 -0.03 -0.04 1.99 1.17 3g1yA1 GLU 36 HG2 -0.38 0.03 0.06 -0.04 2.34 2.01 3g1yA1 GLU 36 HG3 -0.19 0.00 0.07 -0.04 2.34 2.19 3g1yA1 TYR 37 H -0.02 0.44 -0.31 -0.55 8.29 7.85 3g1yA1 TYR 37 HA 0.00 0.17 0.88 -0.75 4.56 4.86 3g1yA1 TYR 37 HB2 -0.00 0.06 0.02 -0.04 3.06 3.09 3g1yA1 TYR 37 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 3g1yA1 TYR 37 HD2 -0.01 0.03 0.02 -0.04 7.15 7.16 3g1yA1 TYR 37 HE2 -0.01 -0.02 0.04 -0.04 6.85 6.82 3g1yA1 ILE 38 H 0.07 0.35 0.11 -0.55 8.25 8.23 3g1yA1 ILE 38 HA 0.07 0.24 0.98 -0.75 4.18 4.72 3g1yA1 ILE 38 HB 0.06 -0.02 -0.01 -0.04 1.89 1.87 3g1yA1 ILE 38 HG12 0.06 0.24 -0.10 -0.04 1.49 1.66 3g1yA1 ILE 38 HG13 0.11 -0.10 -0.51 -0.04 1.21 0.67 3g1yA1 ILE 38 HG23 0.05 -0.01 0.03 -0.04 0.93 0.96 3g1yA1 ILE 38 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.68 3g1yA1 ASP 39 H 0.05 0.13 0.24 -0.55 8.40 8.28 3g1yA1 ASP 39 HA 0.05 0.31 0.97 -0.75 4.63 5.21 3g1yA1 ASP 39 HB2 0.04 0.12 0.24 -0.04 2.71 3.07 3g1yA1 ASP 39 HB3 0.03 0.06 -0.02 -0.04 2.70 2.74 3g1yA1 THR 40 H 0.05 0.18 0.11 -0.55 8.28 8.07 3g1yA1 THR 40 HA 0.04 0.25 1.01 -0.75 4.39 4.94 3g1yA1 THR 40 HB 0.05 0.01 0.07 -0.04 4.32 4.41 3g1yA1 THR 40 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 3g1yA1 VAL 41 H 0.02 0.79 0.26 -0.55 8.24 8.75 3g1yA1 VAL 41 HA 0.01 0.20 1.07 -0.75 4.13 4.66 3g1yA1 VAL 41 HB 0.04 0.04 0.02 -0.04 2.12 2.18 3g1yA1 VAL 41 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 3g1yA1 VAL 41 HG23 0.12 0.00 -0.26 -0.04 0.95 0.78 3g1yA1 LYS 42 H -0.04 0.74 0.31 -0.55 8.42 8.88 3g1yA1 LYS 42 HA -0.14 0.26 0.95 -0.75 4.32 4.63 3g1yA1 LYS 42 HB2 -0.10 0.02 -0.11 -0.04 1.87 1.64 3g1yA1 LYS 42 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 3g1yA1 LYS 42 HG2 -0.10 -0.07 -0.27 -0.04 1.46 0.98 3g1yA1 LYS 42 HG3 -0.16 0.08 -0.12 -0.04 1.46 1.21 3g1yA1 LYS 42 HD2 -0.11 -0.04 -0.16 -0.04 1.69 1.33 3g1yA1 LYS 42 HD3 -0.14 0.05 -0.19 -0.04 1.68 1.36 3g1yA1 LYS 42 HE2 -0.04 0.03 -0.17 -0.04 2.99 2.76 3g1yA1 LYS 42 HE3 -0.04 0.00 -0.17 -0.04 2.99 2.75 3g1yA1 ILE 43 H -0.19 0.59 0.33 -0.55 8.25 8.43 3g1yA1 ILE 43 HA -0.14 0.26 0.90 -0.75 4.18 4.45 3g1yA1 ILE 43 HB -0.22 -0.01 0.02 -0.04 1.89 1.63 3g1yA1 ILE 43 HG12 -0.45 0.05 -0.12 -0.04 1.49 0.93 3g1yA1 ILE 43 HG13 -0.35 -0.01 -0.33 -0.04 1.21 0.48 3g1yA1 ILE 43 HG23 -0.12 0.03 -0.08 -0.04 0.93 0.72 3g1yA1 ILE 43 HD13 -0.93 0.00 -0.13 -0.04 0.88 -0.22 3g1yA1 GLY 44 H -0.03 0.20 0.14 -0.55 8.43 8.20 3g1yA1 GLY 44 HA2 0.06 0.21 0.87 -0.51 4.01 4.63 3g1yA1 GLY 44 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 3g1yA1 TYR 45 H 0.03 0.26 0.10 -0.55 8.29 8.14 3g1yA1 TYR 45 HA -0.13 0.04 0.39 -0.75 4.56 4.11 3g1yA1 TYR 45 HB2 -0.06 0.05 0.12 -0.04 3.06 3.12 3g1yA1 TYR 45 HB3 -0.12 0.01 -0.03 -0.04 2.98 2.80 3g1yA1 TYR 45 HD2 -0.31 -0.01 0.01 -0.04 7.15 6.79 3g1yA1 TYR 45 HE2 -0.59 0.11 -0.01 -0.04 6.85 6.32 3g1yA1 PRO 46 HA 0.03 0.08 0.38 -0.51 4.44 4.43 3g1yA1 PRO 46 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 3g1yA1 PRO 46 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3g1yA1 PRO 46 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 3g1yA1 PRO 46 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 3g1yA1 PRO 46 HD2 0.05 0.01 -0.13 -0.04 3.68 3.57 3g1yA1 PRO 46 HD3 0.11 0.07 0.10 -0.04 3.65 3.89 3g1yA1 LEU 47 H 0.03 0.14 -0.26 -0.55 8.37 7.73 3g1yA1 LEU 47 HA 0.03 0.11 0.49 -0.75 4.35 4.23 3g1yA1 LEU 47 HB2 -0.00 0.26 0.05 -0.04 1.64 1.91 3g1yA1 LEU 47 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 3g1yA1 LEU 47 HG 0.06 -0.03 -0.29 -0.04 1.64 1.34 3g1yA1 LEU 47 HD13 0.08 0.02 -0.27 -0.04 0.93 0.72 3g1yA1 LEU 47 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 3g1yA1 VAL 48 H 0.07 0.39 -0.08 -0.55 8.24 8.07 3g1yA1 VAL 48 HA 0.07 0.12 0.26 -0.75 4.13 3.83 3g1yA1 VAL 48 HB 0.13 0.02 0.00 -0.04 2.12 2.24 3g1yA1 VAL 48 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 3g1yA1 VAL 48 HG23 0.18 0.01 -0.10 -0.04 0.95 0.99 3g1yA1 LEU 49 H 0.05 0.77 -0.09 -0.55 8.37 8.55 3g1yA1 LEU 49 HA -0.02 0.02 0.48 -0.75 4.35 4.09 3g1yA1 LEU 49 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 3g1yA1 LEU 49 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.54 3g1yA1 LEU 49 HG -0.01 0.00 0.08 -0.04 1.64 1.67 3g1yA1 LEU 49 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 3g1yA1 LEU 49 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 3g1yA1 SER 50 H 0.02 0.29 -0.30 -0.55 8.46 7.93 3g1yA1 SER 50 HA 0.00 0.06 0.59 -0.75 4.49 4.40 3g1yA1 SER 50 HB2 0.02 0.13 0.26 -0.04 3.95 4.32 3g1yA1 SER 50 HB3 0.01 -0.09 0.11 -0.04 3.93 3.93 3g1yA1 GLU 51 H 0.04 0.47 -0.00 -0.55 8.60 8.56 3g1yA1 GLU 51 HA 0.03 0.18 1.01 -0.75 4.29 4.75 3g1yA1 GLU 51 HB2 0.07 0.11 0.04 -0.04 2.09 2.26 3g1yA1 GLU 51 HB3 0.06 -0.08 0.11 -0.04 1.99 2.03 3g1yA1 GLU 51 HG2 0.04 0.14 -0.08 -0.04 2.34 2.40 3g1yA1 GLU 51 HG3 0.07 -0.14 -0.03 -0.04 2.34 2.20 3g1yA1 GLY 52 H 0.03 0.43 -0.05 -0.55 8.43 8.30 3g1yA1 GLY 52 HA2 0.03 0.05 0.41 -0.51 4.01 3.98 3g1yA1 GLY 52 HA3 0.03 0.13 0.80 -0.51 4.01 4.47 3g1yA1 MET 53 H 0.04 0.19 0.17 -0.55 8.47 8.32 3g1yA1 MET 53 HA 0.09 0.05 0.44 -0.75 4.52 4.34 3g1yA1 MET 53 HB2 0.05 0.02 0.11 -0.04 2.15 2.29 3g1yA1 MET 53 HB3 0.07 0.08 0.08 -0.04 2.03 2.22 3g1yA1 MET 53 HG2 0.06 -0.02 0.03 -0.04 2.63 2.66 3g1yA1 MET 53 HG3 0.07 0.05 0.00 -0.04 2.56 2.64 3g1yA1 MET 53 HE3 0.21 0.02 -0.04 -0.04 2.10 2.25 3g1yA1 ASP 54 H 0.04 0.10 -0.29 -0.55 8.40 7.70 3g1yA1 ASP 54 HA 0.04 0.13 0.41 -0.75 4.63 4.46 3g1yA1 ASP 54 HB2 0.04 0.06 0.01 -0.04 2.71 2.78 3g1yA1 ASP 54 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 3g1yA1 ILE 55 H 0.08 0.46 -0.54 -0.55 8.25 7.70 3g1yA1 ILE 55 HA 0.13 0.03 0.34 -0.75 4.18 3.92 3g1yA1 ILE 55 HB 0.12 0.09 -0.04 -0.04 1.89 2.01 3g1yA1 ILE 55 HG12 0.58 -0.02 -0.09 -0.04 1.49 1.92 3g1yA1 ILE 55 HG13 0.25 -0.02 0.01 -0.04 1.21 1.42 3g1yA1 ILE 55 HG23 0.07 0.03 -0.21 -0.04 0.93 0.78 3g1yA1 ILE 55 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 3g1yA1 ILE 56 H 0.07 0.50 -0.29 -0.55 8.25 7.98 3g1yA1 ILE 56 HA 0.01 -0.01 0.37 -0.75 4.18 3.79 3g1yA1 ILE 56 HB 0.04 0.22 0.12 -0.04 1.89 2.24 3g1yA1 ILE 56 HG12 -0.07 -0.07 -0.05 -0.04 1.49 1.26 3g1yA1 ILE 56 HG13 0.03 -0.07 0.02 -0.04 1.21 1.15 3g1yA1 ILE 56 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 3g1yA1 ILE 56 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 3g1yA1 ALA 57 H 0.06 0.24 -0.05 -0.55 8.40 8.11 3g1yA1 ALA 57 HA 0.05 0.10 0.46 -0.75 4.34 4.20 3g1yA1 ALA 57 HB3 0.03 0.06 0.12 -0.04 1.41 1.57 3g1yA1 GLU 58 H 0.08 0.33 -0.31 -0.55 8.60 8.16 3g1yA1 GLU 58 HA -0.04 0.02 0.38 -0.75 4.29 3.89 3g1yA1 GLU 58 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 3g1yA1 GLU 58 HB3 0.10 0.11 0.10 -0.04 1.99 2.27 3g1yA1 GLU 58 HG2 -0.18 0.00 -0.18 -0.04 2.34 1.94 3g1yA1 GLU 58 HG3 -0.10 -0.01 0.03 -0.04 2.34 2.22 3g1yA1 PHE 59 H 0.36 0.53 -0.19 -0.55 8.34 8.49 3g1yA1 PHE 59 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 3g1yA1 PHE 59 HB2 0.06 0.19 0.15 -0.04 3.15 3.50 3g1yA1 PHE 59 HB3 0.14 0.00 -0.13 -0.04 3.06 3.03 3g1yA1 PHE 59 HD2 0.13 0.22 -0.03 -0.04 7.28 7.56 3g1yA1 PHE 59 HE2 0.06 -0.05 -0.11 -0.04 7.38 7.24 3g1yA1 PHE 59 HZ 0.06 -0.10 -0.21 -0.04 7.32 7.04 3g1yA1 ARG 60 H 0.15 0.46 -0.14 -0.55 8.46 8.38 3g1yA1 ARG 60 HA 0.11 0.03 0.46 -0.75 4.34 4.19 3g1yA1 ARG 60 HB2 0.04 0.04 0.18 -0.04 1.90 2.12 3g1yA1 ARG 60 HB3 0.04 -0.01 0.05 -0.04 1.80 1.83 3g1yA1 ARG 60 HG2 0.09 -0.02 0.02 -0.04 1.67 1.72 3g1yA1 ARG 60 HG3 0.06 0.04 -0.00 -0.04 1.67 1.72 3g1yA1 ARG 60 HD2 0.04 0.09 0.09 -0.04 3.22 3.39 3g1yA1 ARG 60 HD3 0.03 -0.11 0.11 -0.04 3.22 3.20 3g1yA1 LYS 61 H -0.03 0.60 -0.10 -0.55 8.42 8.34 3g1yA1 LYS 61 HA -0.04 0.09 0.55 -0.75 4.32 4.17 3g1yA1 LYS 61 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 3g1yA1 LYS 61 HB3 -0.08 0.01 0.14 -0.04 1.79 1.82 3g1yA1 LYS 61 HG2 -0.08 0.00 -0.23 -0.04 1.46 1.11 3g1yA1 LYS 61 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 3g1yA1 LYS 61 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.54 3g1yA1 LYS 61 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 3g1yA1 LYS 61 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 3g1yA1 LYS 61 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 3g1yA1 ARG 62 H -0.30 0.63 0.03 -0.55 8.46 8.26 3g1yA1 ARG 62 HA -0.27 0.03 0.48 -0.75 4.34 3.83 3g1yA1 ARG 62 HB2 -1.24 0.09 0.13 -0.04 1.90 0.85 3g1yA1 ARG 62 HB3 -1.01 -0.07 0.03 -0.04 1.80 0.72 3g1yA1 ARG 62 HG2 -0.26 -0.04 0.03 -0.04 1.67 1.36 3g1yA1 ARG 62 HG3 -0.30 0.05 0.10 -0.04 1.67 1.49 3g1yA1 ARG 62 HD2 -0.41 -0.02 -0.06 -0.04 3.22 2.69 3g1yA1 ARG 62 HD3 -0.30 -0.03 -0.02 -0.04 3.22 2.84 3g1yA1 PHE 63 H -0.24 0.37 -0.20 -0.55 8.34 7.71 3g1yA1 PHE 63 HA -0.01 0.21 1.00 -0.75 4.62 5.07 3g1yA1 PHE 63 HB2 0.04 0.00 -0.02 -0.04 3.15 3.13 3g1yA1 PHE 63 HB3 0.01 0.00 0.06 -0.04 3.06 3.09 3g1yA1 PHE 63 HD2 -0.05 0.09 -0.08 -0.04 7.28 7.20 3g1yA1 PHE 63 HE2 -0.46 -0.06 -0.04 -0.04 7.38 6.79 3g1yA1 PHE 63 HZ -0.23 -0.04 0.01 -0.04 7.32 7.01 3g1yA1 GLY 64 H 0.04 0.34 -0.07 -0.55 8.43 8.19 3g1yA1 GLY 64 HA2 0.04 0.15 0.44 -0.51 4.01 4.13 3g1yA1 GLY 64 HA3 0.05 -0.02 0.46 -0.51 4.01 3.99 3g1yA1 CYS 65 H 0.16 0.03 -0.16 -0.55 8.50 7.99 3g1yA1 CYS 65 HA 0.08 0.27 0.91 -0.75 4.58 5.09 3g1yA1 CYS 65 HB2 0.11 -0.02 -0.22 -0.04 2.97 2.79 3g1yA1 CYS 65 HB3 0.16 0.07 -0.15 -0.04 2.97 3.01 3g1yA1 ARG 66 H 0.05 0.84 0.45 -0.55 8.46 9.25 3g1yA1 ARG 66 HA 0.03 0.10 0.64 -0.75 4.34 4.35 3g1yA1 ARG 66 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 3g1yA1 ARG 66 HB3 0.03 -0.01 0.25 -0.04 1.80 2.03 3g1yA1 ARG 66 HG2 0.01 -0.09 -0.31 -0.04 1.67 1.23 3g1yA1 ARG 66 HG3 0.01 0.03 0.02 -0.04 1.67 1.70 3g1yA1 ARG 66 HD2 0.03 -0.06 -0.13 -0.04 3.22 3.02 3g1yA1 ARG 66 HD3 0.04 -0.04 -0.17 -0.04 3.22 3.01 3g1yA1 ILE 67 H 0.01 0.18 0.24 -0.55 8.25 8.13 3g1yA1 ILE 67 HA -0.05 0.36 1.11 -0.75 4.18 4.84 3g1yA1 ILE 67 HB -0.02 0.01 0.13 -0.04 1.89 1.97 3g1yA1 ILE 67 HG12 0.06 0.12 -0.36 -0.04 1.49 1.26 3g1yA1 ILE 67 HG13 0.00 0.05 -0.05 -0.04 1.21 1.18 3g1yA1 ILE 67 HG23 -0.15 -0.04 -0.23 -0.04 0.93 0.47 3g1yA1 ILE 67 HD13 -0.10 0.00 -0.08 -0.04 0.88 0.66 3g1yA1 ILE 68 H -0.12 0.72 0.30 -0.55 8.25 8.60 3g1yA1 ILE 68 HA -0.13 0.18 0.83 -0.75 4.18 4.31 3g1yA1 ILE 68 HB -0.20 -0.05 -0.02 -0.04 1.89 1.57 3g1yA1 ILE 68 HG12 -0.15 0.04 -0.25 -0.04 1.49 1.10 3g1yA1 ILE 68 HG13 -0.09 -0.01 -0.38 -0.04 1.21 0.68 3g1yA1 ILE 68 HG23 -0.38 -0.02 -0.40 -0.04 0.93 0.08 3g1yA1 ILE 68 HD13 -0.29 0.01 -0.27 -0.04 0.88 0.29 3g1yA1 ALA 69 H -0.26 0.82 0.28 -0.55 8.40 8.70 3g1yA1 ALA 69 HA -0.55 0.19 0.77 -0.75 4.34 4.00 3g1yA1 ALA 69 HB3 -1.22 0.00 0.15 -0.04 1.41 0.31 3g1yA1 ASN 70 H -0.29 0.95 0.31 -0.55 8.53 8.95 3g1yA1 ASN 70 HA -0.17 0.01 0.49 -0.75 4.76 4.33 3g1yA1 ASN 70 HB2 -0.13 0.04 -0.09 -0.04 2.88 2.66 3g1yA1 ASN 70 HB3 -0.08 -0.03 -0.06 -0.04 2.79 2.58 3g1yA1 ASN 70 HD21 -0.02 -0.00 -0.08 -0.04 7.03 6.89 3g1yA1 ASN 70 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.53 3g1yA1 PHE 71 H -0.20 0.43 -0.03 -0.55 8.34 7.99 3g1yA1 PHE 71 HA -0.61 0.08 0.59 -0.75 4.62 3.93 3g1yA1 PHE 71 HB2 -0.22 0.07 0.04 -0.04 3.15 3.00 3g1yA1 PHE 71 HB3 -0.26 -0.01 -0.00 -0.04 3.06 2.75 3g1yA1 PHE 71 HD2 -0.45 -0.00 -0.33 -0.04 7.28 6.46 3g1yA1 PHE 71 HE2 -0.19 0.02 -0.24 -0.04 7.38 6.93 3g1yA1 PHE 71 HZ -0.10 0.03 -0.12 -0.04 7.32 7.09 3g1yA1 LYS 72 H -0.03 0.10 -0.04 -0.55 8.42 7.90 3g1yA1 LYS 72 HA -0.11 -0.00 0.06 -0.75 4.32 3.51 3g1yA1 LYS 72 HB2 0.10 0.13 -0.14 -0.04 1.87 1.91 3g1yA1 LYS 72 HB3 -0.19 -0.04 0.04 -0.04 1.79 1.56 3g1yA1 LYS 72 HG2 -0.15 0.00 -0.16 -0.04 1.46 1.11 3g1yA1 LYS 72 HG3 -0.03 0.03 -0.35 -0.04 1.46 1.07 3g1yA1 LYS 72 HD2 0.06 0.00 -0.11 -0.04 1.69 1.61 3g1yA1 LYS 72 HD3 -0.09 -0.02 -0.10 -0.04 1.68 1.43 3g1yA1 LYS 72 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3g1yA1 LYS 72 HE3 -0.05 0.03 -0.11 -0.04 2.99 2.82 3g1yA1 VAL 73 H 0.05 0.35 0.08 -0.55 8.24 8.16 3g1yA1 VAL 73 HA 0.11 0.03 0.31 -0.75 4.13 3.83 3g1yA1 VAL 73 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 3g1yA1 VAL 73 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3g1yA1 VAL 73 HG23 0.07 0.04 -0.02 -0.04 0.95 1.00 3g1yA1 ALA 74 H 0.04 0.10 0.11 -0.55 8.40 8.10 3g1yA1 ALA 74 HA -0.15 0.18 0.72 -0.75 4.34 4.34 3g1yA1 ALA 74 HB3 -0.14 0.01 0.04 -0.04 1.41 1.29 3g1yA1 ASP 75 H -0.03 0.10 -0.02 -0.55 8.40 7.90 3g1yA1 ASP 75 HA -0.02 0.26 0.90 -0.75 4.63 5.01 3g1yA1 ASP 75 HB2 -0.00 -0.04 -0.03 -0.04 2.71 2.60 3g1yA1 ASP 75 HB3 -0.01 0.03 0.01 -0.04 2.70 2.68 3g1yA1 ILE 76 H -0.01 0.08 0.14 -0.55 8.25 7.91 3g1yA1 ILE 76 HA -0.02 0.22 0.52 -0.75 4.18 4.15 3g1yA1 ILE 76 HB -0.01 0.06 0.13 -0.04 1.89 2.03 3g1yA1 ILE 76 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.55 3g1yA1 ILE 76 HG13 -0.01 -0.35 -0.18 -0.04 1.21 0.63 3g1yA1 ILE 76 HG23 -0.01 0.03 0.06 -0.04 0.93 0.98 3g1yA1 ILE 76 HD13 -0.01 0.05 0.02 -0.04 0.88 0.90 3g1yA1 PRO 77 HA -0.01 0.13 0.38 -0.51 4.44 4.43 3g1yA1 PRO 77 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 3g1yA1 PRO 77 HB3 0.00 0.13 0.00 -0.04 2.02 2.11 3g1yA1 PRO 77 HG2 -0.00 0.07 -0.01 -0.04 2.03 2.05 3g1yA1 PRO 77 HG3 -0.00 0.02 -0.32 -0.04 2.03 1.68 3g1yA1 PRO 77 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 3g1yA1 PRO 77 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 3g1yA1 GLU 78 H -0.00 0.14 -0.11 -0.55 8.60 8.08 3g1yA1 GLU 78 HA 0.00 0.13 0.37 -0.75 4.29 4.03 3g1yA1 GLU 78 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 3g1yA1 GLU 78 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 3g1yA1 GLU 78 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 3g1yA1 GLU 78 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3g1yA1 THR 79 H -0.01 0.09 -0.26 -0.55 8.28 7.56 3g1yA1 THR 79 HA -0.00 0.10 0.51 -0.75 4.39 4.24 3g1yA1 THR 79 HB -0.01 -0.02 0.10 -0.04 4.32 4.34 3g1yA1 THR 79 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 3g1yA1 ASN 80 H -0.01 0.64 -0.17 -0.55 8.53 8.44 3g1yA1 ASN 80 HA -0.00 -0.06 0.34 -0.75 4.76 4.29 3g1yA1 ASN 80 HB2 -0.01 0.11 0.05 -0.04 2.88 2.99 3g1yA1 ASN 80 HB3 -0.01 0.02 -0.11 -0.04 2.79 2.66 3g1yA1 ASN 80 HD21 -0.04 -0.01 -0.18 -0.04 7.03 6.76 3g1yA1 ASN 80 HD22 -0.02 0.43 -0.05 -0.04 7.74 8.06 3g1yA1 GLU 81 H -0.00 0.54 -0.26 -0.55 8.60 8.34 3g1yA1 GLU 81 HA 0.01 0.09 0.31 -0.75 4.29 3.95 3g1yA1 GLU 81 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 3g1yA1 GLU 81 HB3 0.01 0.13 0.14 -0.04 1.99 2.22 3g1yA1 GLU 81 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 3g1yA1 GLU 81 HG3 0.02 0.04 0.04 -0.04 2.34 2.41 3g1yA1 LYS 82 H -0.00 0.38 -0.17 -0.55 8.42 8.08 3g1yA1 LYS 82 HA 0.00 0.04 0.42 -0.75 4.32 4.02 3g1yA1 LYS 82 HB2 -0.00 0.06 0.17 -0.04 1.87 2.05 3g1yA1 LYS 82 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.74 3g1yA1 LYS 82 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3g1yA1 LYS 82 HG3 0.00 0.23 0.12 -0.04 1.46 1.77 3g1yA1 LYS 82 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 3g1yA1 LYS 82 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3g1yA1 LYS 82 HE2 -0.00 -0.03 -0.22 -0.04 2.99 2.70 3g1yA1 LYS 82 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 3g1yA1 ILE 83 H -0.01 0.61 -0.11 -0.55 8.25 8.19 3g1yA1 ILE 83 HA 0.01 0.01 0.42 -0.75 4.18 3.87 3g1yA1 ILE 83 HB 0.01 0.08 0.14 -0.04 1.89 2.08 3g1yA1 ILE 83 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 3g1yA1 ILE 83 HG13 0.00 0.13 0.05 -0.04 1.21 1.35 3g1yA1 ILE 83 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.85 3g1yA1 ILE 83 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 3g1yA1 CYS 84 H -0.06 0.65 -0.12 -0.55 8.50 8.41 3g1yA1 CYS 84 HA -0.43 -0.03 0.38 -0.75 4.58 3.75 3g1yA1 CYS 84 HB2 -0.07 0.15 0.16 -0.04 2.97 3.16 3g1yA1 CYS 84 HB3 -0.29 0.00 -0.04 -0.04 2.97 2.61 3g1yA1 ARG 85 H -0.04 0.62 -0.10 -0.55 8.46 8.40 3g1yA1 ARG 85 HA 0.10 0.06 0.36 -0.75 4.34 4.10 3g1yA1 ARG 85 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 3g1yA1 ARG 85 HB3 0.02 0.02 0.14 -0.04 1.80 1.94 3g1yA1 ARG 85 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.49 3g1yA1 ARG 85 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 3g1yA1 ARG 85 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 3g1yA1 ARG 85 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18 3g1yA1 ALA 86 H -0.01 0.60 -0.15 -0.55 8.40 8.30 3g1yA1 ALA 86 HA 0.03 0.02 0.42 -0.75 4.34 4.06 3g1yA1 ALA 86 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 3g1yA1 THR 87 H -0.07 0.57 -0.17 -0.55 8.28 8.07 3g1yA1 THR 87 HA 0.06 -0.03 0.45 -0.75 4.39 4.11 3g1yA1 THR 87 HB -0.35 0.11 0.13 -0.04 4.32 4.18 3g1yA1 THR 87 HG23 -0.24 -0.03 -0.05 -0.04 1.22 0.85 3g1yA1 PHE 88 H -0.15 0.71 -0.06 -0.55 8.34 8.28 3g1yA1 PHE 88 HA -0.01 0.15 0.47 -0.75 4.62 4.47 3g1yA1 PHE 88 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 3g1yA1 PHE 88 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.03 3g1yA1 PHE 88 HD2 -0.01 0.07 -0.23 -0.04 7.28 7.06 3g1yA1 PHE 88 HE2 -0.02 -0.10 -0.32 -0.04 7.38 6.90 3g1yA1 PHE 88 HZ -0.01 0.00 -0.19 -0.04 7.32 7.08 3g1yA1 LYS 89 H 0.11 0.55 -0.18 -0.55 8.42 8.36 3g1yA1 LYS 89 HA 0.08 0.06 0.42 -0.75 4.32 4.12 3g1yA1 LYS 89 HB2 0.06 0.05 0.12 -0.04 1.87 2.06 3g1yA1 LYS 89 HB3 0.05 0.06 0.15 -0.04 1.79 2.01 3g1yA1 LYS 89 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.30 3g1yA1 LYS 89 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 3g1yA1 LYS 89 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3g1yA1 LYS 89 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3g1yA1 LYS 89 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 3g1yA1 LYS 89 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3g1yA1 ALA 90 H 0.07 0.33 -0.41 -0.55 8.40 7.84 3g1yA1 ALA 90 HA 0.05 0.01 0.44 -0.75 4.34 4.08 3g1yA1 ALA 90 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 3g1yA1 GLY 91 H 0.09 0.45 -0.75 -0.55 8.43 7.67 3g1yA1 GLY 91 HA2 0.05 0.09 0.23 -0.51 4.01 3.87 3g1yA1 GLY 91 HA3 0.04 0.06 0.74 -0.51 4.01 4.34 3g1yA1 ALA 92 H 0.08 0.33 0.00 -0.55 8.40 8.27 3g1yA1 ALA 92 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 3g1yA1 ALA 92 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.33 3g1yA1 ASP 93 H 0.02 0.26 0.43 -0.55 8.40 8.56 3g1yA1 ASP 93 HA -0.03 0.19 0.65 -0.75 4.63 4.69 3g1yA1 ASP 93 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 3g1yA1 ASP 93 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 3g1yA1 ALA 94 H 0.06 0.31 0.22 -0.55 8.40 8.44 3g1yA1 ALA 94 HA 0.23 0.30 0.78 -0.75 4.34 4.90 3g1yA1 ALA 94 HB3 0.23 -0.01 -0.16 -0.04 1.41 1.43 3g1yA1 ILE 95 H 0.23 0.59 0.34 -0.55 8.25 8.86 3g1yA1 ILE 95 HA -0.18 0.14 0.97 -0.75 4.18 4.36 3g1yA1 ILE 95 HB -0.23 0.05 -0.13 -0.04 1.89 1.54 3g1yA1 ILE 95 HG12 -0.10 0.02 -0.10 -0.04 1.49 1.27 3g1yA1 ILE 95 HG13 -0.34 0.03 0.21 -0.04 1.21 1.06 3g1yA1 ILE 95 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 3g1yA1 ILE 95 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 3g1yA1 ILE 96 H -0.16 0.49 0.35 -0.55 8.25 8.38 3g1yA1 ILE 96 HA 0.06 0.29 0.87 -0.75 4.18 4.64 3g1yA1 ILE 96 HB -0.11 -0.22 0.18 -0.04 1.89 1.70 3g1yA1 ILE 96 HG12 -0.12 0.08 -0.19 -0.04 1.49 1.22 3g1yA1 ILE 96 HG13 -0.21 -0.02 -0.30 -0.04 1.21 0.63 3g1yA1 ILE 96 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.63 3g1yA1 ILE 96 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.47 3g1yA1 VAL 97 H 0.02 0.83 0.40 -0.55 8.24 8.94 3g1yA1 VAL 97 HA -0.01 -0.05 0.99 -0.75 4.13 4.30 3g1yA1 VAL 97 HB 0.00 0.04 0.03 -0.04 2.12 2.16 3g1yA1 VAL 97 HG13 -0.00 0.09 -0.07 -0.04 0.97 0.94 3g1yA1 VAL 97 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 3g1yA1 HIS 98 H 0.03 0.64 0.07 -0.55 8.41 8.61 3g1yA1 HIS 98 HA 0.03 0.07 0.64 -0.75 4.63 4.61 3g1yA1 HIS 98 HB2 -0.19 0.27 -0.02 -0.04 3.26 3.28 3g1yA1 HIS 98 HB3 -0.46 -0.11 -0.06 -0.04 3.20 2.53 3g1yA1 HIS 98 HD2 0.28 -0.01 0.02 -0.04 6.97 7.22 3g1yA1 HIS 98 HE1 0.19 -0.01 -0.04 -0.04 7.75 7.84 3g1yA1 GLY 99 H 0.22 0.21 0.22 -0.55 8.43 8.53 3g1yA1 GLY 99 HA2 0.03 0.21 0.76 -0.51 4.01 4.50 3g1yA1 GLY 99 HA3 0.10 0.09 0.28 -0.51 4.01 3.98 3g1yA1 PHE 100 H 0.19 0.02 0.03 -0.55 8.34 8.03 3g1yA1 PHE 100 HA 0.03 0.10 0.34 -0.75 4.62 4.34 3g1yA1 PHE 100 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 3g1yA1 PHE 100 HB3 0.02 -0.02 0.08 -0.04 3.06 3.10 3g1yA1 PHE 100 HD2 -0.16 -0.02 -0.19 -0.04 7.28 6.88 3g1yA1 PHE 100 HE2 -0.58 0.00 -0.05 -0.04 7.38 6.71 3g1yA1 PHE 100 HZ -0.17 0.02 -0.02 -0.04 7.32 7.11 3g1yA1 PRO 101 HA 0.01 0.09 0.46 -0.51 4.44 4.48 3g1yA1 PRO 101 HB2 -0.15 0.04 -0.14 -0.04 2.28 2.00 3g1yA1 PRO 101 HB3 -0.13 0.01 -0.04 -0.04 2.02 1.82 3g1yA1 PRO 101 HG2 -0.49 -0.02 -0.05 -0.04 2.03 1.42 3g1yA1 PRO 101 HG3 -0.84 0.04 -0.08 -0.04 2.03 1.11 3g1yA1 PRO 101 HD2 -0.36 0.26 -0.47 -0.04 3.68 3.08 3g1yA1 PRO 101 HD3 -1.64 -0.07 -0.10 -0.04 3.65 1.80 3g1yA1 GLY 102 H 0.00 0.52 -0.49 -0.55 8.43 7.91 3g1yA1 GLY 102 HA2 0.03 0.08 0.30 -0.51 4.01 3.90 3g1yA1 GLY 102 HA3 0.01 0.13 0.81 -0.51 4.01 4.45 3g1yA1 ALA 103 H 0.02 0.18 0.16 -0.55 8.40 8.21 3g1yA1 ALA 103 HA 0.02 0.14 0.38 -0.75 4.34 4.13 3g1yA1 ALA 103 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3g1yA1 ASP 104 H 0.01 0.14 -0.04 -0.55 8.40 7.96 3g1yA1 ASP 104 HA 0.00 0.13 0.46 -0.75 4.63 4.47 3g1yA1 ASP 104 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 3g1yA1 ASP 104 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 3g1yA1 SER 105 H -0.01 0.19 -0.37 -0.55 8.46 7.72 3g1yA1 SER 105 HA -0.01 -0.05 0.34 -0.75 4.49 4.02 3g1yA1 SER 105 HB2 -0.04 0.15 -0.19 -0.04 3.95 3.83 3g1yA1 SER 105 HB3 -0.04 0.03 -0.13 -0.04 3.93 3.74 3g1yA1 VAL 106 H -0.00 0.31 -0.31 -0.55 8.24 7.69 3g1yA1 VAL 106 HA -0.00 0.07 0.46 -0.75 4.13 3.91 3g1yA1 VAL 106 HB 0.01 0.08 0.11 -0.04 2.12 2.27 3g1yA1 VAL 106 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3g1yA1 VAL 106 HG23 0.00 0.07 -0.03 -0.04 0.95 0.95 3g1yA1 ARG 107 H 0.00 0.63 -0.03 -0.55 8.46 8.51 3g1yA1 ARG 107 HA 0.01 0.06 0.36 -0.75 4.34 4.01 3g1yA1 ARG 107 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 3g1yA1 ARG 107 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 3g1yA1 ARG 107 HG2 0.01 -0.07 -0.04 -0.04 1.67 1.53 3g1yA1 ARG 107 HG3 0.01 0.07 0.06 -0.04 1.67 1.76 3g1yA1 ARG 107 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 3g1yA1 ARG 107 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 3g1yA1 ALA 108 H 0.00 0.46 -0.35 -0.55 8.40 7.97 3g1yA1 ALA 108 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3g1yA1 ALA 108 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 3g1yA1 CYS 109 H 0.01 0.38 -0.40 -0.55 8.50 7.95 3g1yA1 CYS 109 HA 0.04 0.02 0.40 -0.75 4.58 4.28 3g1yA1 CYS 109 HB2 0.02 0.21 0.11 -0.04 2.97 3.26 3g1yA1 CYS 109 HB3 0.04 -0.06 -0.03 -0.04 2.97 2.87 3g1yA1 LEU 110 H 0.02 0.46 -0.07 -0.55 8.37 8.24 3g1yA1 LEU 110 HA 0.03 0.01 0.37 -0.75 4.35 4.00 3g1yA1 LEU 110 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 3g1yA1 LEU 110 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 3g1yA1 LEU 110 HG -0.00 0.07 -0.05 -0.04 1.64 1.61 3g1yA1 LEU 110 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3g1yA1 LEU 110 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3g1yA1 ASN 111 H 0.03 0.58 -0.26 -0.55 8.53 8.33 3g1yA1 ASN 111 HA 0.02 0.05 0.38 -0.75 4.76 4.45 3g1yA1 ASN 111 HB2 0.03 0.11 0.13 -0.04 2.88 3.10 3g1yA1 ASN 111 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 3g1yA1 ASN 111 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 3g1yA1 ASN 111 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 3g1yA1 VAL 112 H 0.07 0.38 -0.17 -0.55 8.24 7.97 3g1yA1 VAL 112 HA 0.08 0.03 0.43 -0.75 4.13 3.91 3g1yA1 VAL 112 HB 0.18 0.08 0.07 -0.04 2.12 2.41 3g1yA1 VAL 112 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.98 3g1yA1 VAL 112 HG23 0.05 0.07 0.10 -0.04 0.95 1.13 3g1yA1 ALA 113 H 0.16 0.53 -0.21 -0.55 8.40 8.33 3g1yA1 ALA 113 HA -0.21 -0.02 0.28 -0.75 4.34 3.63 3g1yA1 ALA 113 HB3 0.05 0.07 -0.15 -0.04 1.41 1.34 3g1yA1 GLU 114 H 0.01 0.47 -0.32 -0.55 8.60 8.21 3g1yA1 GLU 114 HA -0.04 0.06 0.44 -0.75 4.29 4.00 3g1yA1 GLU 114 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3g1yA1 GLU 114 HB3 -0.00 0.09 0.19 -0.04 1.99 2.23 3g1yA1 GLU 114 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 3g1yA1 GLU 114 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.16 3g1yA1 GLU 115 H 0.01 0.45 -0.06 -0.55 8.60 8.46 3g1yA1 GLU 115 HA -0.01 0.03 0.41 -0.75 4.29 3.96 3g1yA1 GLU 115 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 3g1yA1 GLU 115 HB3 0.01 -0.03 0.12 -0.04 1.99 2.06 3g1yA1 GLU 115 HG2 0.05 0.04 0.30 -0.04 2.34 2.68 3g1yA1 GLU 115 HG3 0.04 0.07 -0.09 -0.04 2.34 2.32 3g1yA1 MET 116 H -0.05 0.39 -0.32 -0.55 8.47 7.94 3g1yA1 MET 116 HA -0.04 0.15 0.83 -0.75 4.52 4.71 3g1yA1 MET 116 HB2 -0.15 0.02 -0.01 -0.04 2.15 1.97 3g1yA1 MET 116 HB3 -0.07 -0.00 0.05 -0.04 2.03 1.96 3g1yA1 MET 116 HG2 0.03 -0.00 -0.12 -0.04 2.63 2.50 3g1yA1 MET 116 HG3 0.06 0.01 -0.09 -0.04 2.56 2.49 3g1yA1 MET 116 HE3 0.10 0.02 -0.13 -0.04 2.10 2.04 3g1yA1 GLY 117 H -0.10 0.29 -0.25 -0.55 8.43 7.83 3g1yA1 GLY 117 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 3g1yA1 GLY 117 HA3 -0.09 -0.02 0.47 -0.51 4.01 3.85 3g1yA1 ARG 118 H -0.30 0.39 0.09 -0.55 8.46 8.09 3g1yA1 ARG 118 HA -0.26 0.26 0.95 -0.75 4.34 4.53 3g1yA1 ARG 118 HB2 -1.59 -0.16 -0.06 -0.04 1.90 0.05 3g1yA1 ARG 118 HB3 -0.82 0.05 0.07 -0.04 1.80 1.06 3g1yA1 ARG 118 HG2 -0.56 -0.04 -0.43 -0.04 1.67 0.60 3g1yA1 ARG 118 HG3 -1.11 -0.07 -0.10 -0.04 1.67 0.35 3g1yA1 ARG 118 HD2 -0.21 0.06 0.07 -0.04 3.22 3.09 3g1yA1 ARG 118 HD3 -0.23 0.19 -0.14 -0.04 3.22 3.00 3g1yA1 GLU 119 H -0.14 0.46 0.33 -0.55 8.60 8.70 3g1yA1 GLU 119 HA -0.06 0.22 1.09 -0.75 4.29 4.78 3g1yA1 GLU 119 HB2 0.09 -0.04 0.05 -0.04 2.09 2.15 3g1yA1 GLU 119 HB3 -0.07 -0.03 -0.04 -0.04 1.99 1.82 3g1yA1 GLU 119 HG2 -0.09 0.04 -0.50 -0.04 2.34 1.75 3g1yA1 GLU 119 HG3 -0.05 -0.02 -0.10 -0.04 2.34 2.13 3g1yA1 VAL 120 H -0.04 0.25 0.19 -0.55 8.24 8.09 3g1yA1 VAL 120 HA 0.16 0.18 1.03 -0.75 4.13 4.75 3g1yA1 VAL 120 HB -0.02 0.01 0.08 -0.04 2.12 2.14 3g1yA1 VAL 120 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 3g1yA1 VAL 120 HG23 0.12 -0.02 -0.30 -0.04 0.95 0.71 3g1yA1 PHE 121 H 0.24 0.69 0.34 -0.55 8.34 9.06 3g1yA1 PHE 121 HA -0.09 0.31 0.75 -0.75 4.62 4.83 3g1yA1 PHE 121 HB2 -0.03 -0.06 -0.07 -0.04 3.15 2.95 3g1yA1 PHE 121 HB3 -0.02 -0.03 -0.30 -0.04 3.06 2.67 3g1yA1 PHE 121 HD2 0.03 -0.01 -0.43 -0.04 7.28 6.84 3g1yA1 PHE 121 HE2 0.15 0.04 -0.23 -0.04 7.38 7.30 3g1yA1 PHE 121 HZ 0.27 0.04 -0.20 -0.04 7.32 7.39 3g1yA1 LEU 122 H -0.22 0.72 0.32 -0.55 8.37 8.64 3g1yA1 LEU 122 HA -0.00 0.18 0.87 -0.75 4.35 4.64 3g1yA1 LEU 122 HB2 -0.15 0.00 0.02 -0.04 1.64 1.47 3g1yA1 LEU 122 HB3 -0.24 0.04 0.15 -0.04 1.64 1.55 3g1yA1 LEU 122 HG 0.10 -0.03 -0.47 -0.04 1.64 1.21 3g1yA1 LEU 122 HD13 0.03 0.01 -0.15 -0.04 0.93 0.79 3g1yA1 LEU 122 HD23 0.13 0.02 -0.06 -0.04 0.89 0.93 3g1yA1 LEU 123 H 0.02 0.74 0.28 -0.55 8.37 8.87 3g1yA1 LEU 123 HA 0.08 0.15 0.73 -0.75 4.35 4.55 3g1yA1 LEU 123 HB2 -0.07 -0.05 -0.04 -0.04 1.64 1.44 3g1yA1 LEU 123 HB3 -0.10 -0.05 0.09 -0.04 1.64 1.54 3g1yA1 LEU 123 HG 0.07 -0.06 -0.32 -0.04 1.64 1.29 3g1yA1 LEU 123 HD13 0.04 0.05 -0.05 -0.04 0.93 0.93 3g1yA1 LEU 123 HD23 -0.29 -0.03 -0.14 -0.04 0.89 0.39 3g1yA1 THR 124 H 0.13 0.54 0.29 -0.55 8.28 8.70 3g1yA1 THR 124 HA 0.14 0.08 0.57 -0.75 4.39 4.43 3g1yA1 THR 124 HB 0.09 0.01 0.06 -0.04 4.32 4.44 3g1yA1 THR 124 HG23 0.23 0.04 -0.09 -0.04 1.22 1.36 3g1yA1 GLU 125 H 0.10 0.29 0.02 -0.55 8.60 8.47 3g1yA1 GLU 125 HA 0.12 0.05 0.51 -0.75 4.29 4.21 3g1yA1 GLU 125 HB2 0.06 0.14 -0.25 -0.04 2.09 2.00 3g1yA1 GLU 125 HB3 0.05 -0.02 -0.16 -0.04 1.99 1.83 3g1yA1 GLU 125 HG2 0.04 0.05 -0.21 -0.04 2.34 2.19 3g1yA1 GLU 125 HG3 0.04 -0.08 0.03 -0.04 2.34 2.30 3g1yA1 MET 126 H 0.10 0.20 0.14 -0.55 8.47 8.36 3g1yA1 MET 126 HA 0.13 0.20 0.78 -0.75 4.52 4.89 3g1yA1 MET 126 HB2 0.26 -0.03 0.04 -0.04 2.15 2.38 3g1yA1 MET 126 HB3 0.43 -0.10 0.09 -0.04 2.03 2.40 3g1yA1 MET 126 HG2 0.18 0.09 -0.10 -0.04 2.63 2.76 3g1yA1 MET 126 HG3 0.25 -0.04 -0.38 -0.04 2.56 2.36 3g1yA1 MET 126 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 3g1yA1 SER 127 H 0.16 0.12 0.14 -0.55 8.46 8.33 3g1yA1 SER 127 HA -0.01 0.28 1.00 -0.75 4.49 5.01 3g1yA1 SER 127 HB2 0.02 0.07 0.16 -0.04 3.95 4.17 3g1yA1 SER 127 HB3 0.03 0.00 -0.03 -0.04 3.93 3.89 3g1yA1 HIS 128 H 0.31 -0.03 0.03 -0.55 8.41 8.17 3g1yA1 HIS 128 HA 0.02 0.19 0.52 -0.75 4.63 4.61 3g1yA1 HIS 128 HB2 0.02 0.06 0.11 -0.04 3.26 3.42 3g1yA1 HIS 128 HB3 0.03 0.03 0.11 -0.04 3.20 3.32 3g1yA1 HIS 128 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.84 3g1yA1 HIS 128 HE1 0.08 0.04 -0.06 -0.04 7.75 7.77 3g1yA1 PRO 129 HA -0.06 0.13 0.41 -0.51 4.44 4.41 3g1yA1 PRO 129 HB2 0.03 -0.08 0.16 -0.04 2.28 2.35 3g1yA1 PRO 129 HB3 -0.01 0.08 0.09 -0.04 2.02 2.15 3g1yA1 PRO 129 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 3g1yA1 PRO 129 HG3 0.01 0.10 0.14 -0.04 2.03 2.24 3g1yA1 PRO 129 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 3g1yA1 PRO 129 HD3 0.07 0.17 0.26 -0.04 3.65 4.11 3g1yA1 GLY 130 H 0.01 0.13 -0.08 -0.55 8.43 7.95 3g1yA1 GLY 130 HA2 -0.08 0.09 0.34 -0.51 4.01 3.85 3g1yA1 GLY 130 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 3g1yA1 ALA 131 H -0.54 0.58 -0.62 -0.55 8.40 7.28 3g1yA1 ALA 131 HA -0.17 -0.05 0.38 -0.75 4.34 3.75 3g1yA1 ALA 131 HB3 -0.31 0.01 -0.06 -0.04 1.41 1.01 3g1yA1 GLU 132 H -0.15 0.43 -0.24 -0.55 8.60 8.09 3g1yA1 GLU 132 HA -0.09 0.00 0.47 -0.75 4.29 3.92 3g1yA1 GLU 132 HB2 -0.08 0.01 0.09 -0.04 2.09 2.07 3g1yA1 GLU 132 HB3 -0.09 0.05 0.09 -0.04 1.99 2.00 3g1yA1 GLU 132 HG2 -0.12 0.02 -0.27 -0.04 2.34 1.92 3g1yA1 GLU 132 HG3 -0.08 0.00 -0.02 -0.04 2.34 2.20 3g1yA1 MET 133 H -0.19 0.37 -0.28 -0.55 8.47 7.82 3g1yA1 MET 133 HA -0.38 0.09 0.39 -0.75 4.52 3.86 3g1yA1 MET 133 HB2 -0.34 0.10 0.19 -0.04 2.15 2.06 3g1yA1 MET 133 HB3 -1.20 0.00 0.01 -0.04 2.03 0.80 3g1yA1 MET 133 HG2 -0.29 0.02 0.04 -0.04 2.63 2.36 3g1yA1 MET 133 HG3 -0.19 -0.05 0.06 -0.04 2.56 2.33 3g1yA1 MET 133 HE3 -0.04 -0.02 0.05 -0.04 2.10 2.05 3g1yA1 PHE 134 H -0.11 -0.03 -0.04 -0.55 8.34 7.61 3g1yA1 PHE 134 HA -0.05 0.27 0.93 -0.75 4.62 5.02 3g1yA1 PHE 134 HB2 -0.14 -0.05 0.02 -0.04 3.15 2.94 3g1yA1 PHE 134 HB3 -0.10 0.03 0.01 -0.04 3.06 2.96 3g1yA1 PHE 134 HD2 -0.07 0.00 -0.02 -0.04 7.28 7.15 3g1yA1 PHE 134 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 3g1yA1 PHE 134 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 3g1yA1 ILE 135 H 0.05 0.05 0.17 -0.55 8.25 7.96 3g1yA1 ILE 135 HA 0.07 0.10 0.50 -0.75 4.18 4.09 3g1yA1 ILE 135 HB 0.03 0.09 0.28 -0.04 1.89 2.24 3g1yA1 ILE 135 HG12 0.05 0.04 0.02 -0.04 1.49 1.56 3g1yA1 ILE 135 HG13 0.00 -0.05 0.07 -0.04 1.21 1.19 3g1yA1 ILE 135 HG23 0.11 0.01 -0.06 -0.04 0.93 0.95 3g1yA1 ILE 135 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.98 3g1yA1 GLN 136 H -0.02 0.60 0.11 -0.55 8.47 8.61 3g1yA1 GLN 136 HA 0.01 0.04 0.42 -0.75 4.36 4.07 3g1yA1 GLN 136 HB2 -0.04 -0.00 0.01 -0.04 2.15 2.08 3g1yA1 GLN 136 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 3g1yA1 GLN 136 HG2 -0.02 0.03 -0.25 -0.04 2.40 2.12 3g1yA1 GLN 136 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.33 3g1yA1 GLN 136 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.89 3g1yA1 GLN 136 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3g1yA1 GLY 137 H -0.00 0.17 -0.37 -0.55 8.43 7.68 3g1yA1 GLY 137 HA2 0.00 0.06 0.41 -0.51 4.01 3.98 3g1yA1 GLY 137 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 3g1yA1 ALA 138 H 0.05 0.35 -0.35 -0.55 8.40 7.90 3g1yA1 ALA 138 HA 0.05 0.14 0.88 -0.75 4.34 4.65 3g1yA1 ALA 138 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 3g1yA1 ALA 139 H 0.04 0.35 -0.10 -0.55 8.40 8.15 3g1yA1 ALA 139 HA 0.08 0.22 0.46 -0.75 4.34 4.34 3g1yA1 ALA 139 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3g1yA1 ASP 140 H 0.02 0.20 -0.11 -0.55 8.40 7.96 3g1yA1 ASP 140 HA 0.00 0.09 0.41 -0.75 4.63 4.38 3g1yA1 ASP 140 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 3g1yA1 ASP 140 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 3g1yA1 GLU 141 H 0.03 0.16 -0.23 -0.55 8.60 8.02 3g1yA1 GLU 141 HA 0.03 0.06 0.44 -0.75 4.29 4.06 3g1yA1 GLU 141 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 3g1yA1 GLU 141 HB3 0.04 0.11 0.13 -0.04 1.99 2.24 3g1yA1 GLU 141 HG2 0.04 -0.00 -0.14 -0.04 2.34 2.20 3g1yA1 GLU 141 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3g1yA1 ILE 142 H 0.06 0.60 -0.11 -0.55 8.25 8.25 3g1yA1 ILE 142 HA 0.08 -0.00 0.43 -0.75 4.18 3.93 3g1yA1 ILE 142 HB 0.10 0.21 0.18 -0.04 1.89 2.34 3g1yA1 ILE 142 HG12 0.11 -0.02 -0.13 -0.04 1.49 1.41 3g1yA1 ILE 142 HG13 0.10 0.14 0.01 -0.04 1.21 1.42 3g1yA1 ILE 142 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 3g1yA1 ILE 142 HD13 0.18 -0.04 -0.11 -0.04 0.88 0.88 3g1yA1 ALA 143 H 0.06 0.58 -0.10 -0.55 8.40 8.39 3g1yA1 ALA 143 HA 0.16 0.01 0.41 -0.75 4.34 4.16 3g1yA1 ALA 143 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 3g1yA1 ARG 144 H 0.03 0.53 -0.13 -0.55 8.46 8.33 3g1yA1 ARG 144 HA 0.02 0.09 0.42 -0.75 4.34 4.12 3g1yA1 ARG 144 HB2 0.02 0.04 0.19 -0.04 1.90 2.12 3g1yA1 ARG 144 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 3g1yA1 ARG 144 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 3g1yA1 ARG 144 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 3g1yA1 ARG 144 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3g1yA1 ARG 144 HD3 0.01 0.19 -0.14 -0.04 3.22 3.23 3g1yA1 MET 145 H 0.06 0.53 -0.25 -0.55 8.47 8.27 3g1yA1 MET 145 HA 0.04 -0.02 0.40 -0.75 4.52 4.19 3g1yA1 MET 145 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 3g1yA1 MET 145 HB3 0.07 0.17 0.20 -0.04 2.03 2.43 3g1yA1 MET 145 HG2 0.04 0.03 -0.27 -0.04 2.63 2.39 3g1yA1 MET 145 HG3 0.04 -0.07 0.02 -0.04 2.56 2.51 3g1yA1 MET 145 HE3 0.05 0.04 -0.03 -0.04 2.10 2.12 3g1yA1 GLY 146 H 0.12 0.55 -0.20 -0.55 8.43 8.35 3g1yA1 GLY 146 HA2 0.07 -0.05 0.36 -0.51 4.01 3.88 3g1yA1 GLY 146 HA3 0.21 0.07 0.28 -0.51 4.01 4.06 3g1yA1 VAL 147 H 0.13 0.51 -0.16 -0.55 8.24 8.17 3g1yA1 VAL 147 HA 0.15 0.12 0.42 -0.75 4.13 4.06 3g1yA1 VAL 147 HB 0.04 0.04 0.19 -0.04 2.12 2.34 3g1yA1 VAL 147 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 3g1yA1 VAL 147 HG23 -0.01 0.13 -0.00 -0.04 0.95 1.02 3g1yA1 ASP 148 H 0.05 0.63 -0.06 -0.55 8.40 8.47 3g1yA1 ASP 148 HA 0.03 0.01 0.39 -0.75 4.63 4.31 3g1yA1 ASP 148 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 3g1yA1 ASP 148 HB3 0.02 -0.09 0.10 -0.04 2.70 2.69 3g1yA1 LEU 149 H 0.05 0.31 -0.68 -0.55 8.37 7.50 3g1yA1 LEU 149 HA 0.02 0.07 0.70 -0.75 4.35 4.38 3g1yA1 LEU 149 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 3g1yA1 LEU 149 HB3 0.01 -0.10 0.11 -0.04 1.64 1.62 3g1yA1 LEU 149 HG 0.03 0.24 -0.00 -0.04 1.64 1.86 3g1yA1 LEU 149 HD13 0.02 -0.07 -0.06 -0.04 0.93 0.78 3g1yA1 LEU 149 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 3g1yA1 GLY 150 H 0.04 0.60 -0.15 -0.55 8.43 8.37 3g1yA1 GLY 150 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 3g1yA1 GLY 150 HA3 0.01 0.02 0.52 -0.51 4.01 4.05 3g1yA1 VAL 151 H 0.02 0.43 -0.11 -0.55 8.24 8.04 3g1yA1 VAL 151 HA -0.10 -0.02 0.44 -0.75 4.13 3.70 3g1yA1 VAL 151 HB -0.08 -0.00 -0.04 -0.04 2.12 1.96 3g1yA1 VAL 151 HG13 -0.61 -0.03 -0.07 -0.04 0.97 0.22 3g1yA1 VAL 151 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 3g1yA1 LYS 152 H -0.16 0.07 0.28 -0.55 8.42 8.05 3g1yA1 LYS 152 HA 0.10 0.25 0.94 -0.75 4.32 4.85 3g1yA1 LYS 152 HB2 -0.09 -0.02 0.11 -0.04 1.87 1.83 3g1yA1 LYS 152 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 3g1yA1 LYS 152 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.34 3g1yA1 LYS 152 HG3 -0.02 0.25 -0.07 -0.04 1.46 1.58 3g1yA1 LYS 152 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 3g1yA1 LYS 152 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3g1yA1 LYS 152 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3g1yA1 LYS 152 HE3 -0.02 0.09 0.04 -0.04 2.99 3.06 3g1yA1 ASN 153 H -0.40 0.10 0.19 -0.55 8.53 7.88 3g1yA1 ASN 153 HA -0.10 0.37 1.07 -0.75 4.76 5.34 3g1yA1 ASN 153 HB2 -0.94 0.18 0.17 -0.04 2.88 2.25 3g1yA1 ASN 153 HB3 -2.12 -0.04 -0.04 -0.04 2.79 0.56 3g1yA1 ASN 153 HD21 -0.25 0.07 -0.03 -0.04 7.03 6.77 3g1yA1 ASN 153 HD22 -0.37 0.12 0.06 -0.04 7.74 7.50 3g1yA1 TYR 154 H 0.16 0.73 0.37 -0.55 8.29 9.00 3g1yA1 TYR 154 HA 0.09 0.09 1.03 -0.75 4.56 5.02 3g1yA1 TYR 154 HB2 0.02 0.05 -0.03 -0.04 3.06 3.07 3g1yA1 TYR 154 HB3 0.04 -0.03 -0.04 -0.04 2.98 2.92 3g1yA1 TYR 154 HD2 0.01 0.06 -0.22 -0.04 7.15 6.97 3g1yA1 TYR 154 HE2 0.01 0.05 -0.16 -0.04 6.85 6.71 3g1yA1 VAL 155 H 0.21 0.63 0.27 -0.55 8.24 8.80 3g1yA1 VAL 155 HA 0.14 0.28 0.99 -0.75 4.13 4.79 3g1yA1 VAL 155 HB 0.08 -0.13 0.07 -0.04 2.12 2.11 3g1yA1 VAL 155 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 3g1yA1 VAL 155 HG23 0.10 -0.02 -0.26 -0.04 0.95 0.73 3g1yA1 GLY 156 H 0.06 0.63 0.29 -0.55 8.43 8.87 3g1yA1 GLY 156 HA2 0.06 0.05 0.77 -0.51 4.01 4.39 3g1yA1 GLY 156 HA3 0.04 0.08 0.27 -0.51 4.01 3.88 3g1yA1 PRO 157 HA 0.05 0.08 0.17 -0.51 4.44 4.23 3g1yA1 PRO 157 HB2 0.02 0.07 -0.05 -0.04 2.28 2.27 3g1yA1 PRO 157 HB3 0.03 -0.02 -0.21 -0.04 2.02 1.78 3g1yA1 PRO 157 HG2 -0.00 0.07 -0.18 -0.04 2.03 1.89 3g1yA1 PRO 157 HG3 -0.00 0.02 -0.15 -0.04 2.03 1.86 3g1yA1 PRO 157 HD2 0.01 0.13 0.04 -0.04 3.68 3.82 3g1yA1 PRO 157 HD3 0.03 0.10 0.03 -0.04 3.65 3.76 3g1yA1 ARG 160 HA -0.00 0.02 0.27 -0.75 4.34 3.88 3g1yA1 ARG 160 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 3g1yA1 ARG 160 HB3 -0.02 -0.09 -0.01 -0.04 1.80 1.64 3g1yA1 ARG 160 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 3g1yA1 ARG 160 HG3 -0.01 0.02 0.08 -0.04 1.67 1.73 3g1yA1 ARG 160 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 3g1yA1 ARG 160 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3g1yA1 PRO 161 HA 0.04 0.11 0.42 -0.51 4.44 4.50 3g1yA1 PRO 161 HB2 0.04 -0.02 0.07 -0.04 2.28 2.34 3g1yA1 PRO 161 HB3 0.12 0.08 0.04 -0.04 2.02 2.22 3g1yA1 PRO 161 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 3g1yA1 PRO 161 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 3g1yA1 PRO 161 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 3g1yA1 PRO 161 HD3 0.01 0.22 0.20 -0.04 3.65 4.05 3g1yA1 GLU 162 H -0.03 0.14 -0.18 -0.55 8.60 7.99 3g1yA1 GLU 162 HA -0.14 0.11 0.37 -0.75 4.29 3.87 3g1yA1 GLU 162 HB2 -0.06 0.04 0.04 -0.04 2.09 2.08 3g1yA1 GLU 162 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 3g1yA1 GLU 162 HG2 -0.05 0.04 -0.28 -0.04 2.34 2.02 3g1yA1 GLU 162 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.23 3g1yA1 ARG 163 H -0.07 0.37 -0.44 -0.55 8.46 7.77 3g1yA1 ARG 163 HA -0.08 0.06 0.50 -0.75 4.34 4.07 3g1yA1 ARG 163 HB2 -0.04 0.27 -0.01 -0.04 1.90 2.07 3g1yA1 ARG 163 HB3 -0.04 -0.04 -0.06 -0.04 1.80 1.63 3g1yA1 ARG 163 HG2 -0.03 -0.07 -0.05 -0.04 1.67 1.48 3g1yA1 ARG 163 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 3g1yA1 ARG 163 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.07 3g1yA1 ARG 163 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 3g1yA1 LEU 164 H -0.12 0.37 -0.15 -0.55 8.37 7.93 3g1yA1 LEU 164 HA -0.09 0.02 0.36 -0.75 4.35 3.89 3g1yA1 LEU 164 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 3g1yA1 LEU 164 HB3 -0.13 0.12 0.06 -0.04 1.64 1.64 3g1yA1 LEU 164 HG 0.08 0.01 -0.11 -0.04 1.64 1.57 3g1yA1 LEU 164 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3g1yA1 LEU 164 HD23 0.13 0.02 0.00 -0.04 0.89 1.00 3g1yA1 SER 165 H -0.49 0.30 -0.32 -0.55 8.46 7.41 3g1yA1 SER 165 HA -1.03 0.12 0.36 -0.75 4.49 3.18 3g1yA1 SER 165 HB2 -1.14 0.03 0.03 -0.04 3.95 2.83 3g1yA1 SER 165 HB3 -0.38 0.08 0.07 -0.04 3.93 3.66 3g1yA1 ARG 166 H -0.20 0.32 -0.29 -0.55 8.46 7.74 3g1yA1 ARG 166 HA -0.10 0.04 0.42 -0.75 4.34 3.95 3g1yA1 ARG 166 HB2 -0.09 0.03 0.13 -0.04 1.90 1.93 3g1yA1 ARG 166 HB3 -0.09 0.11 0.16 -0.04 1.80 1.94 3g1yA1 ARG 166 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 3g1yA1 ARG 166 HG3 -0.05 -0.01 -0.21 -0.04 1.67 1.35 3g1yA1 ARG 166 HD2 -0.05 -0.00 0.10 -0.04 3.22 3.22 3g1yA1 ARG 166 HD3 -0.05 0.00 0.02 -0.04 3.22 3.16 3g1yA1 LEU 167 H -0.12 0.49 -0.22 -0.55 8.37 7.97 3g1yA1 LEU 167 HA -0.09 -0.02 0.38 -0.75 4.35 3.86 3g1yA1 LEU 167 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.56 3g1yA1 LEU 167 HB3 -0.08 0.15 0.10 -0.04 1.64 1.77 3g1yA1 LEU 167 HG -0.11 0.09 -0.29 -0.04 1.64 1.28 3g1yA1 LEU 167 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.74 3g1yA1 LEU 167 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 3g1yA1 ARG 168 H -0.12 0.52 -0.19 -0.55 8.46 8.11 3g1yA1 ARG 168 HA -0.07 0.07 0.27 -0.75 4.34 3.87 3g1yA1 ARG 168 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 3g1yA1 ARG 168 HB3 -0.02 0.03 0.09 -0.04 1.80 1.85 3g1yA1 ARG 168 HG2 0.16 0.03 -0.01 -0.04 1.67 1.81 3g1yA1 ARG 168 HG3 0.05 -0.09 -0.32 -0.04 1.67 1.27 3g1yA1 ARG 168 HD2 0.03 -0.09 -0.12 -0.04 3.22 3.00 3g1yA1 ARG 168 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 3g1yA1 GLU 169 H -0.08 0.32 -0.48 -0.55 8.60 7.82 3g1yA1 GLU 169 HA -0.02 0.01 0.39 -0.75 4.29 3.91 3g1yA1 GLU 169 HB2 -0.06 0.17 0.17 -0.04 2.09 2.33 3g1yA1 GLU 169 HB3 -0.03 -0.09 -0.00 -0.04 1.99 1.83 3g1yA1 GLU 169 HG2 -0.06 0.37 0.09 -0.04 2.34 2.70 3g1yA1 GLU 169 HG3 -0.05 -0.12 -0.01 -0.04 2.34 2.12 3g1yA1 ILE 170 H -0.08 0.41 -0.12 -0.55 8.25 7.91 3g1yA1 ILE 170 HA -0.05 -0.00 0.42 -0.75 4.18 3.80 3g1yA1 ILE 170 HB -0.10 0.09 0.14 -0.04 1.89 1.99 3g1yA1 ILE 170 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 3g1yA1 ILE 170 HG13 -0.05 0.15 0.08 -0.04 1.21 1.35 3g1yA1 ILE 170 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.59 3g1yA1 ILE 170 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.79 3g1yA1 ILE 171 H -0.16 0.54 -0.10 -0.55 8.25 7.97 3g1yA1 ILE 171 HA -0.16 0.07 0.57 -0.75 4.18 3.91 3g1yA1 ILE 171 HB -0.50 -0.04 0.02 -0.04 1.89 1.33 3g1yA1 ILE 171 HG12 -0.21 0.14 -0.04 -0.04 1.49 1.35 3g1yA1 ILE 171 HG13 -0.14 0.32 -0.26 -0.04 1.21 1.09 3g1yA1 ILE 171 HG23 -0.87 -0.01 -0.08 -0.04 0.93 -0.07 3g1yA1 ILE 171 HD13 -0.23 -0.05 -0.27 -0.04 0.88 0.29 3g1yA1 GLY 172 H -0.06 0.30 -0.41 -0.55 8.43 7.71 3g1yA1 GLY 172 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 3g1yA1 GLY 172 HA3 -0.01 0.03 0.62 -0.51 4.01 4.14 3g1yA1 GLN 173 H 0.01 0.06 0.16 -0.55 8.47 8.15 3g1yA1 GLN 173 HA 0.02 0.21 0.50 -0.75 4.36 4.35 3g1yA1 GLN 173 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 3g1yA1 GLN 173 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 3g1yA1 GLN 173 HG2 0.01 -0.07 0.07 -0.04 2.40 2.38 3g1yA1 GLN 173 HG3 0.02 -0.03 0.04 -0.04 2.39 2.37 3g1yA1 GLN 173 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 3g1yA1 GLN 173 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 3g1yA1 ASP 174 H 0.02 -0.04 -0.12 -0.55 8.40 7.72 3g1yA1 ASP 174 HA 0.04 0.13 0.57 -0.75 4.63 4.62 3g1yA1 ASP 174 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 3g1yA1 ASP 174 HB3 0.04 -0.00 -0.02 -0.04 2.70 2.67 3g1yA1 SER 175 H 0.05 0.07 -0.20 -0.55 8.46 7.83 3g1yA1 SER 175 HA 0.13 0.02 0.37 -0.75 4.49 4.25 3g1yA1 SER 175 HB2 0.01 0.05 -0.18 -0.04 3.95 3.79 3g1yA1 SER 175 HB3 0.25 -0.04 -0.14 -0.04 3.93 3.96 3g1yA1 PHE 176 H 0.24 0.77 0.40 -0.55 8.34 9.19 3g1yA1 PHE 176 HA 0.05 0.17 0.76 -0.75 4.62 4.86 3g1yA1 PHE 176 HB2 -0.01 0.04 0.15 -0.04 3.15 3.28 3g1yA1 PHE 176 HB3 -0.09 -0.12 0.25 -0.04 3.06 3.06 3g1yA1 PHE 176 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 3g1yA1 PHE 176 HE2 0.20 -0.01 -0.13 -0.04 7.38 7.40 3g1yA1 PHE 176 HZ 0.10 -0.08 -0.22 -0.04 7.32 7.09 3g1yA1 LEU 177 H -0.38 0.24 0.21 -0.55 8.37 7.91 3g1yA1 LEU 177 HA 0.03 0.22 1.03 -0.75 4.35 4.88 3g1yA1 LEU 177 HB2 -0.00 0.07 -0.23 -0.04 1.64 1.43 3g1yA1 LEU 177 HB3 -0.06 0.10 0.11 -0.04 1.64 1.75 3g1yA1 LEU 177 HG -0.01 -0.07 -0.37 -0.04 1.64 1.14 3g1yA1 LEU 177 HD13 0.06 0.00 -0.19 -0.04 0.93 0.75 3g1yA1 LEU 177 HD23 0.01 0.04 -0.23 -0.04 0.89 0.67 3g1yA1 ILE 178 H 0.05 0.59 0.36 -0.55 8.25 8.71 3g1yA1 ILE 178 HA -0.11 0.32 1.06 -0.75 4.18 4.70 3g1yA1 ILE 178 HB -0.02 0.00 -0.10 -0.04 1.89 1.73 3g1yA1 ILE 178 HG12 0.22 0.16 0.04 -0.04 1.49 1.87 3g1yA1 ILE 178 HG13 0.02 -0.08 -0.11 -0.04 1.21 1.00 3g1yA1 ILE 178 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.56 3g1yA1 ILE 178 HD13 -0.21 -0.03 -0.22 -0.04 0.88 0.39 3g1yA1 SER 179 H -0.01 0.59 0.33 -0.55 8.46 8.82 3g1yA1 SER 179 HA 0.02 0.13 0.71 -0.75 4.49 4.59 3g1yA1 SER 179 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 3g1yA1 SER 179 HB3 0.02 0.14 -0.02 -0.04 3.93 4.03 3g1yA1 PRO 180 HA 0.01 0.25 0.56 -0.51 4.44 4.75 3g1yA1 PRO 180 HB2 0.02 -0.00 0.10 -0.04 2.28 2.35 3g1yA1 PRO 180 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 3g1yA1 PRO 180 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 3g1yA1 PRO 180 HG3 0.03 -0.04 0.07 -0.04 2.03 2.05 3g1yA1 PRO 180 HD2 0.02 0.29 0.16 -0.04 3.68 4.12 3g1yA1 PRO 180 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 3g1yA1 GLY 190 HA2 -0.03 0.09 0.20 -0.51 4.01 3.76 3g1yA1 GLY 190 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.63 3g1yA1 GLU 191 H -0.01 0.12 0.09 -0.55 8.60 8.25 3g1yA1 GLU 191 HA -0.05 0.09 0.39 -0.75 4.29 3.97 3g1yA1 GLU 191 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 3g1yA1 GLU 191 HB3 0.07 -0.01 -0.02 -0.04 1.99 1.99 3g1yA1 GLU 191 HG2 0.00 0.02 0.07 -0.04 2.34 2.38 3g1yA1 GLU 191 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3g1yA1 THR 192 H 0.02 0.12 -0.06 -0.55 8.28 7.81 3g1yA1 THR 192 HA 0.12 0.01 0.39 -0.75 4.39 4.15 3g1yA1 THR 192 HB 0.01 0.05 0.74 -0.04 4.32 5.08 3g1yA1 THR 192 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 3g1yA1 LEU 193 H -0.02 0.17 -0.29 -0.55 8.37 7.67 3g1yA1 LEU 193 HA -0.02 0.20 0.33 -0.75 4.35 4.10 3g1yA1 LEU 193 HB2 -0.04 0.06 -0.01 -0.04 1.64 1.61 3g1yA1 LEU 193 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 3g1yA1 LEU 193 HG -0.01 -0.14 -0.19 -0.04 1.64 1.26 3g1yA1 LEU 193 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 3g1yA1 LEU 193 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 3g1yA1 ARG 194 H -0.19 0.34 -0.68 -0.55 8.46 7.38 3g1yA1 ARG 194 HA -0.23 0.08 0.55 -0.75 4.34 3.98 3g1yA1 ARG 194 HB2 -0.87 0.10 0.11 -0.04 1.90 1.21 3g1yA1 ARG 194 HB3 -0.69 -0.10 0.05 -0.04 1.80 1.02 3g1yA1 ARG 194 HG2 -0.18 0.05 -0.04 -0.04 1.67 1.46 3g1yA1 ARG 194 HG3 -0.21 -0.03 0.10 -0.04 1.67 1.49 3g1yA1 ARG 194 HD2 -0.19 -0.00 0.01 -0.04 3.22 3.00 3g1yA1 ARG 194 HD3 -0.13 -0.07 -0.04 -0.04 3.22 2.95 3g1yA1 PHE 195 H -0.11 0.28 -0.05 -0.55 8.34 7.92 3g1yA1 PHE 195 HA -0.02 0.18 0.86 -0.75 4.62 4.89 3g1yA1 PHE 195 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 3g1yA1 PHE 195 HB3 -0.02 0.00 -0.11 -0.04 3.06 2.88 3g1yA1 PHE 195 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 3g1yA1 PHE 195 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 3g1yA1 PHE 195 HZ -0.01 -0.06 -0.07 -0.04 7.32 7.14 3g1yA1 ALA 196 H 0.08 0.50 0.22 -0.55 8.40 8.66 3g1yA1 ALA 196 HA -0.01 0.08 0.61 -0.75 4.34 4.26 3g1yA1 ALA 196 HB3 0.00 -0.02 -0.08 -0.04 1.41 1.26 3g1yA1 ASP 197 H -0.19 0.55 0.38 -0.55 8.40 8.60 3g1yA1 ASP 197 HA -0.02 0.18 0.62 -0.75 4.63 4.65 3g1yA1 ASP 197 HB2 -0.66 -0.07 0.15 -0.04 2.71 2.09 3g1yA1 ASP 197 HB3 0.09 -0.00 0.11 -0.04 2.70 2.86 3g1yA1 ALA 198 H -0.13 0.25 0.13 -0.55 8.40 8.10 3g1yA1 ALA 198 HA 0.01 0.28 0.65 -0.75 4.34 4.53 3g1yA1 ALA 198 HB3 0.07 -0.02 -0.21 -0.04 1.41 1.21 3g1yA1 ILE 199 H 0.01 0.74 0.29 -0.55 8.25 8.75 3g1yA1 ILE 199 HA -0.00 0.30 1.02 -0.75 4.18 4.75 3g1yA1 ILE 199 HB 0.00 -0.05 0.01 -0.04 1.89 1.81 3g1yA1 ILE 199 HG12 0.01 0.30 0.17 -0.04 1.49 1.93 3g1yA1 ILE 199 HG13 0.01 -0.16 0.00 -0.04 1.21 1.02 3g1yA1 ILE 199 HG23 0.00 0.01 -0.29 -0.04 0.93 0.62 3g1yA1 ILE 199 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 3g1yA1 ILE 200 H 0.00 0.63 0.36 -0.55 8.25 8.69 3g1yA1 ILE 200 HA 0.01 0.26 0.89 -0.75 4.18 4.59 3g1yA1 ILE 200 HB 0.00 -0.13 -0.10 -0.04 1.89 1.62 3g1yA1 ILE 200 HG12 -0.02 0.03 -0.29 -0.04 1.49 1.17 3g1yA1 ILE 200 HG13 -0.01 0.08 -0.37 -0.04 1.21 0.88 3g1yA1 ILE 200 HG23 -0.00 -0.03 -0.27 -0.04 0.93 0.59 3g1yA1 ILE 200 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.50 3g1yA1 VAL 201 H 0.01 0.82 0.32 -0.55 8.24 8.85 3g1yA1 VAL 201 HA -0.01 0.08 1.00 -0.75 4.13 4.45 3g1yA1 VAL 201 HB -0.01 0.08 0.01 -0.04 2.12 2.16 3g1yA1 VAL 201 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 3g1yA1 VAL 201 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 3g1yA1 GLY 202 H -0.04 0.09 0.10 -0.55 8.43 8.04 3g1yA1 GLY 202 HA2 0.13 0.30 1.07 -0.51 4.01 4.99 3g1yA1 GLY 202 HA3 0.09 0.02 0.45 -0.51 4.01 4.06 3g1yA1 ARG 203 H -0.26 0.19 0.17 -0.55 8.46 8.01 3g1yA1 ARG 203 HA -1.35 0.05 0.34 -0.75 4.34 2.63 3g1yA1 ARG 203 HB2 -0.16 0.00 0.12 -0.04 1.90 1.82 3g1yA1 ARG 203 HB3 -0.19 0.08 0.00 -0.04 1.80 1.65 3g1yA1 ARG 203 HG2 -0.04 0.03 0.04 -0.04 1.67 1.67 3g1yA1 ARG 203 HG3 -0.02 -0.05 0.12 -0.04 1.67 1.68 3g1yA1 ARG 203 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 3g1yA1 ARG 203 HD3 -0.02 0.04 0.01 -0.04 3.22 3.22 3g1yA1 SER 204 H -0.18 0.04 -0.25 -0.55 8.46 7.52 3g1yA1 SER 204 HA -0.11 0.08 0.33 -0.75 4.49 4.03 3g1yA1 SER 204 HB2 -0.08 -0.02 -0.07 -0.04 3.95 3.74 3g1yA1 SER 204 HB3 -0.07 0.09 0.06 -0.04 3.93 3.97 3g1yA1 ILE 205 H -0.26 0.37 -0.69 -0.55 8.25 7.12 3g1yA1 ILE 205 HA -0.07 0.20 1.02 -0.75 4.18 4.58 3g1yA1 ILE 205 HB -0.03 0.06 0.06 -0.04 1.89 1.94 3g1yA1 ILE 205 HG12 -0.05 0.03 -0.23 -0.04 1.49 1.20 3g1yA1 ILE 205 HG13 -0.06 -0.17 -0.46 -0.04 1.21 0.48 3g1yA1 ILE 205 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 3g1yA1 ILE 205 HD13 -0.01 0.04 -0.13 -0.04 0.88 0.74 3g1yA1 TYR 206 H -0.19 0.32 0.09 -0.55 8.29 7.96 3g1yA1 TYR 206 HA 0.00 0.14 0.41 -0.75 4.56 4.36 3g1yA1 TYR 206 HB2 0.02 -0.02 0.09 -0.04 3.06 3.12 3g1yA1 TYR 206 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 3g1yA1 TYR 206 HD2 0.01 0.12 -0.26 -0.04 7.15 6.98 3g1yA1 TYR 206 HE2 0.01 0.09 -0.01 -0.04 6.85 6.90 3g1yA1 LEU 207 H -0.22 0.32 -0.46 -0.55 8.37 7.46 3g1yA1 LEU 207 HA 0.10 0.19 0.76 -0.75 4.35 4.65 3g1yA1 LEU 207 HB2 -0.24 -0.17 0.02 -0.04 1.64 1.21 3g1yA1 LEU 207 HB3 -0.10 0.09 0.06 -0.04 1.64 1.65 3g1yA1 LEU 207 HG 0.02 -0.05 0.00 -0.04 1.64 1.57 3g1yA1 LEU 207 HD13 0.02 0.01 0.03 -0.04 0.93 0.96 3g1yA1 LEU 207 HD23 0.21 0.00 -0.03 -0.04 0.89 1.03 3g1yA1 PRO 211 HA -0.01 0.08 0.39 -0.51 4.44 4.39 3g1yA1 PRO 211 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.24 3g1yA1 PRO 211 HB3 0.03 0.00 -0.09 -0.04 2.02 1.92 3g1yA1 PRO 211 HG2 0.03 -0.02 -0.07 -0.04 2.03 1.92 3g1yA1 PRO 211 HG3 0.03 0.14 -0.35 -0.04 2.03 1.81 3g1yA1 PRO 211 HD2 0.01 -0.03 0.11 -0.04 3.68 3.74 3g1yA1 PRO 211 HD3 0.01 0.03 0.26 -0.04 3.65 3.91 3g1yA1 ALA 212 H 0.03 0.21 0.13 -0.55 8.40 8.21 3g1yA1 ALA 212 HA 0.09 0.13 0.45 -0.75 4.34 4.25 3g1yA1 ALA 212 HB3 0.14 0.06 0.16 -0.04 1.41 1.72 3g1yA1 ALA 213 H -0.02 0.11 -0.09 -0.55 8.40 7.87 3g1yA1 ALA 213 HA -0.08 0.13 0.47 -0.75 4.34 4.10 3g1yA1 ALA 213 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3g1yA1 ALA 214 H -0.06 0.09 -0.25 -0.55 8.40 7.63 3g1yA1 ALA 214 HA -0.07 0.04 0.41 -0.75 4.34 3.96 3g1yA1 ALA 214 HB3 -0.06 0.06 0.16 -0.04 1.41 1.53 3g1yA1 ALA 215 H -0.12 0.55 -0.14 -0.55 8.40 8.13 3g1yA1 ALA 215 HA -0.11 0.01 0.37 -0.75 4.34 3.86 3g1yA1 ALA 215 HB3 -0.14 0.03 0.06 -0.04 1.41 1.33 3g1yA1 ALA 216 H -0.49 0.48 -0.17 -0.55 8.40 7.67 3g1yA1 ALA 216 HA -0.53 0.05 0.40 -0.75 4.34 3.50 3g1yA1 ALA 216 HB3 -0.40 0.02 0.12 -0.04 1.41 1.11 3g1yA1 GLY 217 H -0.15 0.45 -0.32 -0.55 8.43 7.86 3g1yA1 GLY 217 HA2 -0.07 0.01 0.42 -0.51 4.01 3.86 3g1yA1 GLY 217 HA3 -0.07 0.03 0.30 -0.51 4.01 3.76 3g1yA1 ILE 218 H -0.09 0.50 -0.06 -0.55 8.25 8.05 3g1yA1 ILE 218 HA -0.04 -0.01 0.38 -0.75 4.18 3.76 3g1yA1 ILE 218 HB -0.06 0.13 0.12 -0.04 1.89 2.04 3g1yA1 ILE 218 HG12 -0.04 -0.07 0.01 -0.04 1.49 1.35 3g1yA1 ILE 218 HG13 -0.06 0.27 0.10 -0.04 1.21 1.47 3g1yA1 ILE 218 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3g1yA1 ILE 218 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 3g1yA1 ILE 219 H -0.08 0.50 -0.17 -0.55 8.25 7.95 3g1yA1 ILE 219 HA -0.01 0.12 0.43 -0.75 4.18 3.97 3g1yA1 ILE 219 HB -0.04 0.04 0.14 -0.04 1.89 1.99 3g1yA1 ILE 219 HG12 0.02 0.07 0.06 -0.04 1.49 1.59 3g1yA1 ILE 219 HG13 -0.05 0.13 0.08 -0.04 1.21 1.33 3g1yA1 ILE 219 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 3g1yA1 ILE 219 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.89 3g1yA1 GLU 220 H -0.05 0.48 -0.15 -0.55 8.60 8.34 3g1yA1 GLU 220 HA -0.01 0.01 0.44 -0.75 4.29 3.98 3g1yA1 GLU 220 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 3g1yA1 GLU 220 HB3 -0.03 0.10 0.18 -0.04 1.99 2.19 3g1yA1 GLU 220 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 3g1yA1 GLU 220 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.23 3g1yA1 SER 221 H -0.03 0.37 -0.42 -0.55 8.46 7.84 3g1yA1 SER 221 HA -0.02 -0.04 0.43 -0.75 4.49 4.11 3g1yA1 SER 221 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 3g1yA1 SER 221 HB3 -0.02 0.21 0.15 -0.04 3.93 4.22 3g1yA1 ILE 222 H -0.01 0.39 -0.54 -0.55 8.25 7.54 3g1yA1 ILE 222 HA -0.01 0.16 0.77 -0.75 4.18 4.34 3g1yA1 ILE 222 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 3g1yA1 ILE 222 HG12 -0.01 0.23 0.21 -0.04 1.49 1.88 3g1yA1 ILE 222 HG13 0.00 0.06 0.15 -0.04 1.21 1.38 3g1yA1 ILE 222 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3g1yA1 ILE 222 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78