============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 19 0.840 10.732 4.308 19.513 -99.200 -91.000 TYR 29 0.840 18.599 10.337 4.117 -99.200 -91.000 PHE 30 1.000 25.906 6.007 7.354 -99.200 -91.000 TYR 34 0.840 23.048 13.581 23.490 -99.200 -91.000 HIS 51 0.900 24.141 22.130 29.790 -99.200 -91.000 PHE 53 1.000 28.317 14.007 22.646 -99.200 -91.000 TYR 57 0.840 23.553 14.976 18.583 -99.200 -91.000 HIS 58 0.900 21.795 20.742 18.933 -99.200 -91.000 PHE 75 1.000 23.978 14.821 13.021 -99.200 -91.000 PHE 76 1.000 16.420 10.451 13.583 -99.200 -91.000 HIS 97 0.900 24.025 4.690 26.783 -99.200 -91.000 TYR 101 0.840 20.306 2.544 15.759 -99.200 -91.000 PHE 112 1.000 17.332 0.815 10.724 -99.200 -91.000 TRP 114 1.040 16.370 4.141 15.339 -99.200 -91.000 TRP6 114 1.020 15.460 6.094 16.293 -99.200 -91.000 PHE 119 1.000 23.802 0.111 19.350 -99.200 -91.000 TYR 120 0.840 29.514 1.985 12.926 -99.200 -91.000 TYR 122 0.840 32.364 10.099 20.673 -99.200 -91.000 PHE 135 1.000 29.565 13.151 18.084 -99.200 -91.000 PHE 138 1.000 31.404 7.515 16.652 -99.200 -91.000 PHE 153 1.000 48.111 26.740 14.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g7yA1 ASP 9 HA 0.00 0.00 0.17 -0.75 4.63 4.05 3g7yA1 ASP 9 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.67 3g7yA1 ASP 9 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 3g7yA1 ILE 10 H -0.01 0.23 0.08 -0.55 8.25 8.00 3g7yA1 ILE 10 HA 0.03 0.06 0.43 -0.75 4.18 3.94 3g7yA1 ILE 10 HB -0.03 0.02 0.09 -0.04 1.89 1.92 3g7yA1 ILE 10 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.40 3g7yA1 ILE 10 HG13 -0.01 0.01 0.03 -0.04 1.21 1.20 3g7yA1 ILE 10 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 3g7yA1 ILE 10 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 3g7yA1 LEU 11 H -0.05 0.17 -0.07 -0.55 8.37 7.88 3g7yA1 LEU 11 HA -0.06 0.09 0.32 -0.75 4.35 3.95 3g7yA1 LEU 11 HB2 -0.03 -0.00 0.02 -0.04 1.64 1.59 3g7yA1 LEU 11 HB3 -0.02 0.06 0.03 -0.04 1.64 1.66 3g7yA1 LEU 11 HG -0.22 -0.00 0.00 -0.04 1.64 1.38 3g7yA1 LEU 11 HD13 -0.13 -0.02 0.02 -0.04 0.93 0.76 3g7yA1 LEU 11 HD23 -0.02 0.03 0.01 -0.04 0.89 0.86 3g7yA1 GLN 12 H -0.01 0.17 -0.74 -0.55 8.47 7.35 3g7yA1 GLN 12 HA 0.00 0.12 0.38 -0.75 4.36 4.11 3g7yA1 GLN 12 HB2 0.00 -0.06 -0.01 -0.04 2.15 2.05 3g7yA1 GLN 12 HB3 0.01 0.10 -0.02 -0.04 2.02 2.06 3g7yA1 GLN 12 HG2 0.01 -0.04 0.01 -0.04 2.40 2.33 3g7yA1 GLN 12 HG3 0.01 0.00 0.09 -0.04 2.39 2.45 3g7yA1 GLN 12 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3g7yA1 GLN 12 HE22 0.01 0.00 0.05 -0.04 7.69 7.71 3g7yA1 LEU 13 H 0.01 0.51 -0.41 -0.55 8.37 7.92 3g7yA1 LEU 13 HA 0.03 0.04 0.47 -0.75 4.35 4.13 3g7yA1 LEU 13 HB2 0.04 0.12 0.05 -0.04 1.64 1.81 3g7yA1 LEU 13 HB3 0.06 -0.14 0.11 -0.04 1.64 1.63 3g7yA1 LEU 13 HG 0.03 0.19 0.16 -0.04 1.64 1.97 3g7yA1 LEU 13 HD13 0.09 -0.04 0.00 -0.04 0.93 0.95 3g7yA1 LEU 13 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3g7yA1 LYS 14 H -0.00 0.28 -0.45 -0.55 8.42 7.69 3g7yA1 LYS 14 HA 0.00 -0.05 -0.00 -0.75 4.32 3.51 3g7yA1 LYS 14 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 3g7yA1 LYS 14 HB3 -0.01 -0.14 -0.12 -0.04 1.79 1.48 3g7yA1 LYS 14 HG2 -0.04 -0.06 -0.12 -0.04 1.46 1.20 3g7yA1 LYS 14 HG3 -0.03 0.19 0.07 -0.04 1.46 1.65 3g7yA1 LYS 14 HD2 0.00 -0.00 0.06 -0.04 1.69 1.71 3g7yA1 LYS 14 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 3g7yA1 LYS 14 HE2 -0.00 -0.06 0.10 -0.04 2.99 2.99 3g7yA1 LYS 14 HE3 -0.02 -0.05 0.11 -0.04 2.99 2.99 3g7yA1 ASP 15 H 0.03 0.43 0.24 -0.55 8.40 8.55 3g7yA1 ASP 15 HA 0.02 0.20 0.59 -0.75 4.63 4.68 3g7yA1 ASP 15 HB2 0.03 -0.15 0.26 -0.04 2.71 2.81 3g7yA1 ASP 15 HB3 0.04 0.10 0.21 -0.04 2.70 3.01 3g7yA1 ASP 16 H 0.01 0.14 0.16 -0.55 8.40 8.16 3g7yA1 ASP 16 HA -0.01 0.21 0.39 -0.75 4.63 4.47 3g7yA1 ASP 16 HB2 -0.02 0.04 0.11 -0.04 2.71 2.81 3g7yA1 ASP 16 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 3g7yA1 THR 17 H 0.01 -0.04 -0.40 -0.55 8.28 7.30 3g7yA1 THR 17 HA -0.03 0.22 0.69 -0.75 4.39 4.52 3g7yA1 THR 17 HB 0.09 0.05 0.08 -0.04 4.32 4.51 3g7yA1 THR 17 HG23 -0.14 -0.01 -0.05 -0.04 1.22 0.98 3g7yA1 GLY 18 H -0.00 0.45 -0.42 -0.55 8.43 7.91 3g7yA1 GLY 18 HA2 -0.02 0.12 0.20 -0.51 4.01 3.81 3g7yA1 GLY 18 HA3 -0.06 0.13 0.42 -0.51 4.01 3.99 3g7yA1 VAL 19 H 0.03 -0.08 -0.18 -0.55 8.24 7.46 3g7yA1 VAL 19 HA 0.01 0.32 0.91 -0.75 4.13 4.62 3g7yA1 VAL 19 HB 0.16 -0.13 -0.09 -0.04 2.12 2.02 3g7yA1 VAL 19 HG13 0.16 -0.00 -0.36 -0.04 0.97 0.72 3g7yA1 VAL 19 HG23 -0.32 0.04 -0.31 -0.04 0.95 0.32 3g7yA1 ILE 20 H -0.03 0.86 0.32 -0.55 8.25 8.85 3g7yA1 ILE 20 HA 0.06 0.20 0.83 -0.75 4.18 4.52 3g7yA1 ILE 20 HB -0.31 0.02 0.08 -0.04 1.89 1.65 3g7yA1 ILE 20 HG12 -0.03 -0.03 -0.51 -0.04 1.49 0.88 3g7yA1 ILE 20 HG13 -0.12 -0.02 -0.21 -0.04 1.21 0.81 3g7yA1 ILE 20 HG23 0.19 -0.00 -0.24 -0.04 0.93 0.84 3g7yA1 ILE 20 HD13 -0.25 0.01 -0.11 -0.04 0.88 0.50 3g7yA1 THR 21 H 0.13 0.24 0.18 -0.55 8.28 8.27 3g7yA1 THR 21 HA 0.21 0.13 0.83 -0.75 4.39 4.80 3g7yA1 THR 21 HB 0.11 -0.01 0.14 -0.04 4.32 4.53 3g7yA1 THR 21 HG23 0.12 0.02 -0.09 -0.04 1.22 1.22 3g7yA1 VAL 22 H 0.27 0.62 0.35 -0.55 8.24 8.92 3g7yA1 VAL 22 HA 0.27 0.05 0.63 -0.75 4.13 4.33 3g7yA1 VAL 22 HB 0.23 -0.07 0.12 -0.04 2.12 2.35 3g7yA1 VAL 22 HG13 0.30 -0.00 -0.10 -0.04 0.97 1.13 3g7yA1 VAL 22 HG23 0.52 0.03 -0.11 -0.04 0.95 1.35 3g7yA1 THR 23 H 0.15 0.11 0.18 -0.55 8.28 8.17 3g7yA1 THR 23 HA 0.08 0.26 0.80 -0.75 4.39 4.78 3g7yA1 THR 23 HB 0.06 -0.02 0.21 -0.04 4.32 4.53 3g7yA1 THR 23 HG23 0.08 0.09 -0.13 -0.04 1.22 1.22 3g7yA1 ALA 24 H 0.05 0.27 0.20 -0.55 8.40 8.37 3g7yA1 ALA 24 HA 0.06 0.05 0.56 -0.75 4.34 4.25 3g7yA1 ALA 24 HB3 0.03 0.07 0.19 -0.04 1.41 1.66 3g7yA1 ASP 25 H 0.06 -0.02 -0.18 -0.55 8.40 7.72 3g7yA1 ASP 25 HA 0.04 0.19 0.53 -0.75 4.63 4.63 3g7yA1 ASP 25 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 3g7yA1 ASP 25 HB3 0.04 -0.05 0.11 -0.04 2.70 2.76 3g7yA1 ASN 26 H 0.07 -0.02 -0.07 -0.55 8.53 7.97 3g7yA1 ASN 26 HA 0.01 0.21 0.55 -0.75 4.76 4.78 3g7yA1 ASN 26 HB2 0.05 0.06 0.13 -0.04 2.88 3.08 3g7yA1 ASN 26 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 3g7yA1 ASN 26 HD21 0.15 0.41 0.18 -0.04 7.03 7.73 3g7yA1 ASN 26 HD22 0.10 0.04 0.05 -0.04 7.74 7.89 3g7yA1 TYR 27 H 0.14 0.19 -0.45 -0.55 8.29 7.62 3g7yA1 TYR 27 HA -0.12 0.00 0.31 -0.75 4.56 4.00 3g7yA1 TYR 27 HB2 0.03 0.04 0.08 -0.04 3.06 3.16 3g7yA1 TYR 27 HB3 -0.02 0.09 0.09 -0.04 2.98 3.09 3g7yA1 TYR 27 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.06 3g7yA1 TYR 27 HE2 0.13 0.04 -0.13 -0.04 6.85 6.85 3g7yA1 PRO 28 HA -0.56 0.05 0.38 -0.51 4.44 3.80 3g7yA1 PRO 28 HB2 -0.13 0.05 -0.02 -0.04 2.28 2.14 3g7yA1 PRO 28 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 3g7yA1 PRO 28 HG2 -0.02 0.10 0.06 -0.04 2.03 2.13 3g7yA1 PRO 28 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 3g7yA1 PRO 28 HD2 -0.01 0.24 -0.29 -0.04 3.68 3.58 3g7yA1 PRO 28 HD3 0.16 0.09 0.01 -0.04 3.65 3.87 3g7yA1 LEU 29 H -0.18 0.14 -0.44 -0.55 8.37 7.35 3g7yA1 LEU 29 HA -0.18 0.13 0.50 -0.75 4.35 4.04 3g7yA1 LEU 29 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.54 3g7yA1 LEU 29 HB3 -0.09 0.06 0.13 -0.04 1.64 1.71 3g7yA1 LEU 29 HG -0.09 0.04 -0.40 -0.04 1.64 1.16 3g7yA1 LEU 29 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 3g7yA1 LEU 29 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 3g7yA1 LEU 30 H -0.25 0.54 0.09 -0.55 8.37 8.20 3g7yA1 LEU 30 HA -0.22 0.07 0.32 -0.75 4.35 3.77 3g7yA1 LEU 30 HB2 -0.36 -0.04 0.07 -0.04 1.64 1.27 3g7yA1 LEU 30 HB3 -0.33 -0.02 -0.04 -0.04 1.64 1.21 3g7yA1 LEU 30 HG 0.00 0.23 0.06 -0.04 1.64 1.89 3g7yA1 LEU 30 HD13 0.34 -0.04 -0.12 -0.04 0.93 1.07 3g7yA1 LEU 30 HD23 0.20 0.00 -0.06 -0.04 0.89 0.99 3g7yA1 SER 31 H -0.97 0.68 -0.20 -0.55 8.46 7.42 3g7yA1 SER 31 HA -3.10 0.01 0.41 -0.75 4.49 1.06 3g7yA1 SER 31 HB2 -0.72 -0.22 0.13 -0.04 3.95 3.10 3g7yA1 SER 31 HB3 -1.28 -0.05 0.05 -0.04 3.93 2.62 3g7yA1 ARG 32 H -0.48 0.41 -0.61 -0.55 8.46 7.24 3g7yA1 ARG 32 HA -0.14 0.25 0.74 -0.75 4.34 4.44 3g7yA1 ARG 32 HB2 -0.20 0.21 0.21 -0.04 1.90 2.08 3g7yA1 ARG 32 HB3 -0.08 -0.03 0.12 -0.04 1.80 1.77 3g7yA1 ARG 32 HG2 -0.11 -0.11 0.08 -0.04 1.67 1.49 3g7yA1 ARG 32 HG3 -0.09 0.11 0.13 -0.04 1.67 1.77 3g7yA1 ARG 32 HD2 -0.27 -0.08 -0.10 -0.04 3.22 2.73 3g7yA1 ARG 32 HD3 -0.28 0.41 0.13 -0.04 3.22 3.44 3g7yA1 GLY 33 H -0.25 0.36 -0.35 -0.55 8.43 7.64 3g7yA1 GLY 33 HA2 0.11 0.02 0.25 -0.51 4.01 3.88 3g7yA1 GLY 33 HA3 -0.05 0.03 0.16 -0.51 4.01 3.64 3g7yA1 VAL 34 H -0.01 0.24 0.07 -0.55 8.24 7.99 3g7yA1 VAL 34 HA -0.02 0.20 0.81 -0.75 4.13 4.37 3g7yA1 VAL 34 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 3g7yA1 VAL 34 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 3g7yA1 VAL 34 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.69 3g7yA1 PRO 35 HA -0.07 -0.01 0.35 -0.51 4.44 4.20 3g7yA1 PRO 35 HB2 0.03 0.01 0.10 -0.04 2.28 2.39 3g7yA1 PRO 35 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 3g7yA1 PRO 35 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3g7yA1 PRO 35 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3g7yA1 PRO 35 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 3g7yA1 PRO 35 HD3 -0.02 0.27 0.16 -0.04 3.65 4.02 3g7yA1 GLY 36 H -0.09 0.13 0.17 -0.55 8.43 8.09 3g7yA1 GLY 36 HA2 -0.12 -0.02 0.39 -0.51 4.01 3.75 3g7yA1 GLY 36 HA3 -0.08 0.10 0.60 -0.51 4.01 4.12 3g7yA1 TYR 37 H 0.17 0.54 -0.31 -0.55 8.29 8.13 3g7yA1 TYR 37 HA 0.05 0.28 0.77 -0.75 4.56 4.90 3g7yA1 TYR 37 HB2 0.05 0.02 0.01 -0.04 3.06 3.10 3g7yA1 TYR 37 HB3 0.13 0.07 -0.19 -0.04 2.98 2.95 3g7yA1 TYR 37 HD2 0.06 0.08 -0.36 -0.04 7.15 6.88 3g7yA1 TYR 37 HE2 0.04 0.04 -0.03 -0.04 6.85 6.86 3g7yA1 PHE 38 H 0.36 0.66 0.42 -0.55 8.34 9.22 3g7yA1 PHE 38 HA 0.14 0.20 0.69 -0.75 4.62 4.90 3g7yA1 PHE 38 HB2 0.04 -0.07 0.17 -0.04 3.15 3.25 3g7yA1 PHE 38 HB3 0.06 -0.04 -0.05 -0.04 3.06 2.99 3g7yA1 PHE 38 HD2 0.04 0.13 0.00 -0.04 7.28 7.42 3g7yA1 PHE 38 HE2 0.03 -0.03 0.02 -0.04 7.38 7.36 3g7yA1 PHE 38 HZ -0.00 0.02 0.03 -0.04 7.32 7.32 3g7yA1 ASN 39 H 0.41 0.68 0.25 -0.55 8.53 9.33 3g7yA1 ASN 39 HA 0.51 0.23 0.99 -0.75 4.76 5.74 3g7yA1 ASN 39 HB2 0.52 -0.06 0.15 -0.04 2.88 3.44 3g7yA1 ASN 39 HB3 0.33 -0.04 -0.05 -0.04 2.79 2.99 3g7yA1 ASN 39 HD21 0.35 -0.10 -0.20 -0.04 7.03 7.03 3g7yA1 ASN 39 HD22 0.51 0.23 -0.43 -0.04 7.74 8.01 3g7yA1 ILE 40 H 0.19 0.82 0.28 -0.55 8.25 9.00 3g7yA1 ILE 40 HA 0.12 0.21 1.08 -0.75 4.18 4.83 3g7yA1 ILE 40 HB -0.48 -0.02 0.16 -0.04 1.89 1.51 3g7yA1 ILE 40 HG12 -0.30 -0.03 -0.09 -0.04 1.49 1.03 3g7yA1 ILE 40 HG13 -0.06 0.03 -0.15 -0.04 1.21 0.99 3g7yA1 ILE 40 HG23 0.33 -0.01 -0.13 -0.04 0.93 1.07 3g7yA1 ILE 40 HD13 -0.50 0.01 -0.21 -0.04 0.88 0.14 3g7yA1 LEU 41 H 0.06 0.84 0.29 -0.55 8.37 9.02 3g7yA1 LEU 41 HA 0.16 0.16 0.98 -0.75 4.35 4.90 3g7yA1 LEU 41 HB2 -0.50 0.02 -0.18 -0.04 1.64 0.94 3g7yA1 LEU 41 HB3 -0.27 0.01 0.07 -0.04 1.64 1.42 3g7yA1 LEU 41 HG -0.17 -0.06 -0.45 -0.04 1.64 0.92 3g7yA1 LEU 41 HD13 -0.16 0.00 -0.23 -0.04 0.93 0.49 3g7yA1 LEU 41 HD23 -0.67 -0.00 -0.14 -0.04 0.89 0.04 3g7yA1 TYR 42 H 0.21 0.73 0.29 -0.55 8.29 8.96 3g7yA1 TYR 42 HA -0.14 0.20 1.05 -0.75 4.56 4.92 3g7yA1 TYR 42 HB2 -1.21 0.03 0.12 -0.04 3.06 1.95 3g7yA1 TYR 42 HB3 -0.27 -0.05 0.28 -0.04 2.98 2.90 3g7yA1 TYR 42 HD2 -0.11 0.05 0.02 -0.04 7.15 7.06 3g7yA1 TYR 42 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 3g7yA1 ILE 43 H -0.13 0.90 0.37 -0.55 8.25 8.84 3g7yA1 ILE 43 HA -0.16 0.15 0.95 -0.75 4.18 4.36 3g7yA1 ILE 43 HB -0.04 -0.13 0.28 -0.04 1.89 1.97 3g7yA1 ILE 43 HG12 -0.11 -0.03 -0.16 -0.04 1.49 1.15 3g7yA1 ILE 43 HG13 -0.11 0.08 -0.21 -0.04 1.21 0.94 3g7yA1 ILE 43 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.72 3g7yA1 ILE 43 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 3g7yA1 THR 44 H -0.21 0.76 0.41 -0.55 8.28 8.69 3g7yA1 THR 44 HA -0.28 0.15 1.02 -0.75 4.39 4.53 3g7yA1 THR 44 HB -1.11 0.10 -0.28 -0.04 4.32 2.98 3g7yA1 THR 44 HG23 -0.11 0.02 -0.21 -0.04 1.22 0.88 3g7yA1 MET 45 H -0.06 0.28 0.02 -0.55 8.47 8.16 3g7yA1 MET 45 HA -0.02 -0.08 0.60 -0.75 4.52 4.27 3g7yA1 MET 45 HB2 -0.03 0.06 -0.16 -0.04 2.15 1.98 3g7yA1 MET 45 HB3 -0.02 0.02 0.04 -0.04 2.03 2.03 3g7yA1 MET 45 HG2 0.00 0.13 -0.39 -0.04 2.63 2.33 3g7yA1 MET 45 HG3 -0.01 -0.09 -0.08 -0.04 2.56 2.35 3g7yA1 MET 45 HE3 -0.00 0.01 -0.14 -0.04 2.10 1.92 3g7yA1 ARG 46 H 0.02 0.07 0.09 -0.55 8.46 8.08 3g7yA1 ARG 46 HA 0.07 0.16 0.61 -0.75 4.34 4.43 3g7yA1 ARG 46 HB2 0.05 -0.03 0.05 -0.04 1.90 1.93 3g7yA1 ARG 46 HB3 0.07 0.07 0.03 -0.04 1.80 1.93 3g7yA1 ARG 46 HG2 0.10 0.05 -0.09 -0.04 1.67 1.69 3g7yA1 ARG 46 HG3 0.06 -0.12 -0.12 -0.04 1.67 1.44 3g7yA1 ARG 46 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 3g7yA1 ARG 46 HD3 0.08 0.05 -0.04 -0.04 3.22 3.27 3g7yA1 GLY 47 H 0.02 -0.10 -0.06 -0.55 8.43 7.74 3g7yA1 GLY 47 HA2 0.02 0.18 0.62 -0.51 4.01 4.32 3g7yA1 GLY 47 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 3g7yA1 THR 48 H 0.01 0.12 0.06 -0.55 8.28 7.92 3g7yA1 THR 48 HA 0.00 0.20 0.50 -0.75 4.39 4.34 3g7yA1 THR 48 HB 0.00 -0.16 -0.39 -0.04 4.32 3.73 3g7yA1 THR 48 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.98 3g7yA1 ASN 49 H -0.00 0.57 0.10 -0.55 8.53 8.66 3g7yA1 ASN 49 HA -0.00 0.16 0.62 -0.75 4.76 4.78 3g7yA1 ASN 49 HB2 -0.00 -0.12 0.20 -0.04 2.88 2.92 3g7yA1 ASN 49 HB3 -0.00 0.09 0.08 -0.04 2.79 2.92 3g7yA1 ASN 49 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 3g7yA1 ASN 49 HD22 -0.00 0.03 0.00 -0.04 7.74 7.73 3g7yA1 SER 50 H -0.00 0.19 0.13 -0.55 8.46 8.22 3g7yA1 SER 50 HA -0.00 0.15 0.47 -0.75 4.49 4.35 3g7yA1 SER 50 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 3g7yA1 SER 50 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 3g7yA1 ASN 51 H -0.00 0.02 -0.18 -0.55 8.53 7.82 3g7yA1 ASN 51 HA -0.00 0.19 0.48 -0.75 4.76 4.68 3g7yA1 ASN 51 HB2 -0.00 -0.07 0.02 -0.04 2.88 2.79 3g7yA1 ASN 51 HB3 -0.00 0.07 0.13 -0.04 2.79 2.94 3g7yA1 ASN 51 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 3g7yA1 ASN 51 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 3g7yA1 GLY 52 H -0.00 0.36 -0.83 -0.55 8.43 7.41 3g7yA1 GLY 52 HA2 -0.00 0.06 0.19 -0.51 4.01 3.75 3g7yA1 GLY 52 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 3g7yA1 MET 53 H -0.00 -0.07 -0.30 -0.55 8.47 7.55 3g7yA1 MET 53 HA -0.00 0.19 0.84 -0.75 4.52 4.79 3g7yA1 MET 53 HB2 -0.00 -0.10 0.05 -0.04 2.15 2.05 3g7yA1 MET 53 HB3 -0.00 0.10 0.03 -0.04 2.03 2.11 3g7yA1 MET 53 HG2 -0.00 0.08 -0.22 -0.04 2.63 2.44 3g7yA1 MET 53 HG3 -0.00 0.00 -0.03 -0.04 2.56 2.49 3g7yA1 MET 53 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.07 3g7yA1 SER 54 H -0.01 0.13 0.15 -0.55 8.46 8.19 3g7yA1 SER 54 HA 0.00 0.23 0.46 -0.75 4.49 4.43 3g7yA1 SER 54 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 3g7yA1 SER 54 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.79 3g7yA1 CYS 55 H 0.02 0.32 0.06 -0.55 8.50 8.35 3g7yA1 CYS 55 HA 0.01 0.18 0.85 -0.75 4.58 4.86 3g7yA1 CYS 55 HB2 0.00 0.10 0.01 -0.04 2.97 3.04 3g7yA1 CYS 55 HB3 0.02 0.21 0.24 -0.04 2.97 3.41 3g7yA1 GLN 56 H 0.02 0.27 0.00 -0.55 8.47 8.21 3g7yA1 GLN 56 HA 0.05 0.10 0.31 -0.75 4.36 4.07 3g7yA1 GLN 56 HB2 0.01 0.05 0.08 -0.04 2.15 2.24 3g7yA1 GLN 56 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3g7yA1 GLN 56 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 3g7yA1 GLN 56 HG3 0.05 -0.01 -0.08 -0.04 2.39 2.31 3g7yA1 GLN 56 HE21 -0.06 0.04 -0.00 -0.04 6.97 6.91 3g7yA1 GLN 56 HE22 0.07 0.01 0.00 -0.04 7.69 7.73 3g7yA1 LEU 57 H 0.03 0.10 -0.14 -0.55 8.37 7.81 3g7yA1 LEU 57 HA 0.07 0.08 0.41 -0.75 4.35 4.15 3g7yA1 LEU 57 HB2 0.00 -0.00 0.07 -0.04 1.64 1.68 3g7yA1 LEU 57 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 3g7yA1 LEU 57 HG -0.02 0.06 -0.19 -0.04 1.64 1.44 3g7yA1 LEU 57 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.75 3g7yA1 LEU 57 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.62 3g7yA1 CYS 58 H 0.07 0.09 -0.22 -0.55 8.50 7.88 3g7yA1 CYS 58 HA 0.22 0.06 0.39 -0.75 4.58 4.49 3g7yA1 CYS 58 HB2 0.09 0.23 0.19 -0.04 2.97 3.43 3g7yA1 CYS 58 HB3 0.06 -0.14 0.03 -0.04 2.97 2.88 3g7yA1 HIS 59 H 0.20 0.43 -0.10 -0.55 8.41 8.40 3g7yA1 HIS 59 HA 0.10 0.01 0.38 -0.75 4.63 4.37 3g7yA1 HIS 59 HB2 0.05 0.01 0.12 -0.04 3.26 3.40 3g7yA1 HIS 59 HB3 0.05 0.06 0.14 -0.04 3.20 3.41 3g7yA1 HIS 59 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 3g7yA1 HIS 59 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 3g7yA1 ASP 60 H 0.18 0.53 -0.12 -0.55 8.40 8.43 3g7yA1 ASP 60 HA 0.07 0.01 0.43 -0.75 4.63 4.39 3g7yA1 ASP 60 HB2 0.11 0.02 0.21 -0.04 2.71 3.01 3g7yA1 ASP 60 HB3 0.09 -0.02 -0.07 -0.04 2.70 2.66 3g7yA1 PHE 61 H 0.21 0.62 0.06 -0.55 8.34 8.67 3g7yA1 PHE 61 HA -0.10 0.31 0.56 -0.75 4.62 4.63 3g7yA1 PHE 61 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.15 3g7yA1 PHE 61 HB3 -0.04 0.03 0.05 -0.04 3.06 3.06 3g7yA1 PHE 61 HD2 -0.55 0.07 -0.09 -0.04 7.28 6.67 3g7yA1 PHE 61 HE2 -0.60 0.01 -0.10 -0.04 7.38 6.65 3g7yA1 PHE 61 HZ -2.35 0.02 -0.11 -0.04 7.32 4.83 3g7yA1 GLU 62 H 0.06 0.48 -0.32 -0.55 8.60 8.26 3g7yA1 GLU 62 HA -0.19 -0.02 0.38 -0.75 4.29 3.70 3g7yA1 GLU 62 HB2 0.19 0.03 0.09 -0.04 2.09 2.36 3g7yA1 GLU 62 HB3 -0.07 0.30 0.15 -0.04 1.99 2.33 3g7yA1 GLU 62 HG2 0.03 -0.00 -0.05 -0.04 2.34 2.27 3g7yA1 GLU 62 HG3 0.16 -0.03 -0.22 -0.04 2.34 2.20 3g7yA1 LYS 63 H -0.13 0.42 -0.23 -0.55 8.42 7.92 3g7yA1 LYS 63 HA -0.05 0.02 0.46 -0.75 4.32 4.00 3g7yA1 LYS 63 HB2 -0.08 0.07 0.05 -0.04 1.87 1.87 3g7yA1 LYS 63 HB3 -0.07 -0.04 0.09 -0.04 1.79 1.73 3g7yA1 LYS 63 HG2 -0.19 0.13 0.18 -0.04 1.46 1.54 3g7yA1 LYS 63 HG3 -0.11 -0.01 0.10 -0.04 1.46 1.39 3g7yA1 LYS 63 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.48 3g7yA1 LYS 63 HD3 -0.32 0.01 0.02 -0.04 1.68 1.35 3g7yA1 LYS 63 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 3g7yA1 LYS 63 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.88 3g7yA1 THR 64 H -0.24 0.33 -0.14 -0.55 8.28 7.68 3g7yA1 THR 64 HA -0.14 -0.00 0.48 -0.75 4.39 3.97 3g7yA1 THR 64 HB -0.74 0.14 0.16 -0.04 4.32 3.84 3g7yA1 THR 64 HG23 -0.11 -0.04 -0.30 -0.04 1.22 0.73 3g7yA1 TYR 65 H -0.71 0.89 -0.05 -0.55 8.29 7.86 3g7yA1 TYR 65 HA -0.56 -0.01 0.37 -0.75 4.56 3.60 3g7yA1 TYR 65 HB2 -1.17 0.03 0.04 -0.04 3.06 1.92 3g7yA1 TYR 65 HB3 -0.54 0.19 0.16 -0.04 2.98 2.75 3g7yA1 TYR 65 HD2 -0.22 -0.01 -0.05 -0.04 7.15 6.83 3g7yA1 TYR 65 HE2 0.26 -0.01 -0.14 -0.04 6.85 6.92 3g7yA1 HIS 66 H -0.10 0.52 -0.12 -0.55 8.41 8.17 3g7yA1 HIS 66 HA -0.38 0.05 0.37 -0.75 4.63 3.92 3g7yA1 HIS 66 HB2 -0.13 0.09 0.15 -0.04 3.26 3.33 3g7yA1 HIS 66 HB3 -0.14 -0.01 -0.03 -0.04 3.20 2.97 3g7yA1 HIS 66 HD2 -0.16 0.10 -0.01 -0.04 6.97 6.86 3g7yA1 HIS 66 HE1 0.08 -0.05 -0.07 -0.04 7.75 7.67 3g7yA1 ALA 67 H -0.09 0.47 -0.24 -0.55 8.40 8.00 3g7yA1 ALA 67 HA -0.07 0.03 0.44 -0.75 4.34 3.98 3g7yA1 ALA 67 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 3g7yA1 VAL 68 H -0.07 0.54 -0.14 -0.55 8.24 8.01 3g7yA1 VAL 68 HA -0.04 -0.01 0.39 -0.75 4.13 3.72 3g7yA1 VAL 68 HB 0.23 0.12 0.08 -0.04 2.12 2.51 3g7yA1 VAL 68 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 3g7yA1 VAL 68 HG23 0.15 -0.01 0.03 -0.04 0.95 1.08 3g7yA1 ALA 69 H -0.36 0.61 -0.08 -0.55 8.40 8.03 3g7yA1 ALA 69 HA -0.93 -0.01 0.42 -0.75 4.34 3.06 3g7yA1 ALA 69 HB3 -1.06 0.03 0.05 -0.04 1.41 0.40 3g7yA1 ASP 70 H -0.22 0.63 -0.19 -0.55 8.40 8.07 3g7yA1 ASP 70 HA -0.14 0.04 0.31 -0.75 4.63 4.08 3g7yA1 ASP 70 HB2 -0.09 0.09 0.17 -0.04 2.71 2.84 3g7yA1 ASP 70 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.55 3g7yA1 VAL 71 H -0.10 0.49 -0.17 -0.55 8.24 7.90 3g7yA1 VAL 71 HA -0.05 0.00 0.41 -0.75 4.13 3.74 3g7yA1 VAL 71 HB -0.06 0.10 0.18 -0.04 2.12 2.30 3g7yA1 VAL 71 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 3g7yA1 VAL 71 HG23 -0.04 0.05 0.09 -0.04 0.95 1.01 3g7yA1 ILE 72 H -0.09 0.67 -0.08 -0.55 8.25 8.20 3g7yA1 ILE 72 HA -0.03 -0.05 0.30 -0.75 4.18 3.64 3g7yA1 ILE 72 HB 0.01 0.13 0.10 -0.04 1.89 2.09 3g7yA1 ILE 72 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 3g7yA1 ILE 72 HG13 -0.04 0.00 -0.01 -0.04 1.21 1.12 3g7yA1 ILE 72 HG23 0.07 -0.00 -0.21 -0.04 0.93 0.75 3g7yA1 ILE 72 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 3g7yA1 ARG 73 H -0.09 0.63 -0.17 -0.55 8.46 8.28 3g7yA1 ARG 73 HA 0.00 0.08 0.35 -0.75 4.34 4.02 3g7yA1 ARG 73 HB2 -0.09 0.02 0.06 -0.04 1.90 1.85 3g7yA1 ARG 73 HB3 -0.08 0.08 0.09 -0.04 1.80 1.85 3g7yA1 ARG 73 HG2 -0.02 -0.03 -0.11 -0.04 1.67 1.47 3g7yA1 ARG 73 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 3g7yA1 ARG 73 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 3g7yA1 ARG 73 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.06 3g7yA1 SER 74 H -0.04 0.37 -0.39 -0.55 8.46 7.86 3g7yA1 SER 74 HA -0.02 0.08 0.59 -0.75 4.49 4.39 3g7yA1 SER 74 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.91 3g7yA1 SER 74 HB3 -0.03 0.12 0.19 -0.04 3.93 4.16 3g7yA1 GLN 75 H -0.03 0.49 0.06 -0.55 8.47 8.44 3g7yA1 GLN 75 HA -0.02 0.13 0.81 -0.75 4.36 4.53 3g7yA1 GLN 75 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 3g7yA1 GLN 75 HB3 -0.02 -0.03 0.17 -0.04 2.02 2.10 3g7yA1 GLN 75 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 3g7yA1 GLN 75 HG3 -0.03 0.09 0.04 -0.04 2.39 2.46 3g7yA1 GLN 75 HE21 -0.02 0.46 0.20 -0.04 6.97 7.56 3g7yA1 GLN 75 HE22 -0.02 -0.03 0.07 -0.04 7.69 7.67 3g7yA1 ALA 76 H -0.01 0.46 -0.23 -0.55 8.40 8.07 3g7yA1 ALA 76 HA -0.01 0.10 0.81 -0.75 4.34 4.48 3g7yA1 ALA 76 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 3g7yA1 PRO 77 HA 0.01 0.20 0.36 -0.51 4.44 4.50 3g7yA1 PRO 77 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 3g7yA1 PRO 77 HB3 0.00 0.10 0.10 -0.04 2.02 2.19 3g7yA1 PRO 77 HG2 -0.00 -0.08 0.03 -0.04 2.03 1.93 3g7yA1 PRO 77 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 3g7yA1 PRO 77 HD2 -0.01 0.16 -0.25 -0.04 3.68 3.54 3g7yA1 PRO 77 HD3 -0.01 0.25 -0.32 -0.04 3.65 3.54 3g7yA1 GLN 78 H -0.00 0.05 -0.30 -0.55 8.47 7.67 3g7yA1 GLN 78 HA 0.01 0.08 0.39 -0.75 4.36 4.08 3g7yA1 GLN 78 HB2 -0.01 -0.00 0.01 -0.04 2.15 2.11 3g7yA1 GLN 78 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 3g7yA1 GLN 78 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.33 3g7yA1 GLN 78 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 3g7yA1 GLN 78 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 3g7yA1 GLN 78 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3g7yA1 SER 79 H 0.00 0.30 -0.35 -0.55 8.46 7.87 3g7yA1 SER 79 HA -0.01 -0.05 0.25 -0.75 4.49 3.92 3g7yA1 SER 79 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.91 3g7yA1 SER 79 HB3 0.02 0.15 0.08 -0.04 3.93 4.14 3g7yA1 LEU 80 H -0.01 0.11 0.15 -0.55 8.37 8.07 3g7yA1 LEU 80 HA -0.29 0.16 0.67 -0.75 4.35 4.14 3g7yA1 LEU 80 HB2 -0.12 0.01 0.32 -0.04 1.64 1.81 3g7yA1 LEU 80 HB3 -0.77 -0.01 0.05 -0.04 1.64 0.86 3g7yA1 LEU 80 HG -0.16 0.04 0.10 -0.04 1.64 1.58 3g7yA1 LEU 80 HD13 -0.19 -0.03 0.05 -0.04 0.93 0.73 3g7yA1 LEU 80 HD23 -0.49 0.01 -0.02 -0.04 0.89 0.34 3g7yA1 ASN 81 H 0.20 0.53 0.13 -0.55 8.53 8.84 3g7yA1 ASN 81 HA 0.31 0.18 0.98 -0.75 4.76 5.48 3g7yA1 ASN 81 HB2 -0.06 -0.06 -0.09 -0.04 2.88 2.63 3g7yA1 ASN 81 HB3 0.02 -0.01 -0.27 -0.04 2.79 2.49 3g7yA1 ASN 81 HD21 0.11 0.08 -0.14 -0.04 7.03 7.04 3g7yA1 ASN 81 HD22 0.03 -0.10 -0.27 -0.04 7.74 7.36 3g7yA1 LEU 82 H 0.22 0.56 0.22 -0.55 8.37 8.82 3g7yA1 LEU 82 HA 0.08 0.19 0.88 -0.75 4.35 4.74 3g7yA1 LEU 82 HB2 0.41 0.01 0.12 -0.04 1.64 2.13 3g7yA1 LEU 82 HB3 -0.35 -0.03 -0.04 -0.04 1.64 1.18 3g7yA1 LEU 82 HG 0.16 0.00 -0.45 -0.04 1.64 1.31 3g7yA1 LEU 82 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.80 3g7yA1 LEU 82 HD23 -0.13 0.03 -0.00 -0.04 0.89 0.75 3g7yA1 PHE 83 H 0.17 0.28 0.17 -0.55 8.34 8.41 3g7yA1 PHE 83 HA 0.17 0.18 0.99 -0.75 4.62 5.21 3g7yA1 PHE 83 HB2 -0.12 0.14 0.20 -0.04 3.15 3.33 3g7yA1 PHE 83 HB3 -0.11 -0.04 -0.02 -0.04 3.06 2.85 3g7yA1 PHE 83 HD2 -0.23 0.02 -0.06 -0.04 7.28 6.97 3g7yA1 PHE 83 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.21 3g7yA1 PHE 83 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.04 3g7yA1 PHE 84 H 0.49 0.91 0.48 -0.55 8.34 9.66 3g7yA1 PHE 84 HA 0.26 0.32 1.08 -0.75 4.62 5.53 3g7yA1 PHE 84 HB2 0.12 -0.02 0.04 -0.04 3.15 3.24 3g7yA1 PHE 84 HB3 0.28 -0.07 -0.01 -0.04 3.06 3.21 3g7yA1 PHE 84 HD2 0.28 0.05 -0.17 -0.04 7.28 7.40 3g7yA1 PHE 84 HE2 0.26 0.02 -0.09 -0.04 7.38 7.53 3g7yA1 PHE 84 HZ 0.22 0.02 -0.12 -0.04 7.32 7.39 3g7yA1 THR 85 H 0.34 0.58 0.36 -0.55 8.28 9.02 3g7yA1 THR 85 HA 0.22 0.28 0.89 -0.75 4.39 5.03 3g7yA1 THR 85 HB 0.24 -0.04 0.03 -0.04 4.32 4.50 3g7yA1 THR 85 HG23 0.14 -0.02 -0.21 -0.04 1.22 1.08 3g7yA1 VAL 86 H 0.03 0.80 0.34 -0.55 8.24 8.86 3g7yA1 VAL 86 HA 0.10 0.18 0.91 -0.75 4.13 4.56 3g7yA1 VAL 86 HB 0.14 0.02 -0.08 -0.04 2.12 2.16 3g7yA1 VAL 86 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 3g7yA1 VAL 86 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 3g7yA1 ASP 87 H 0.03 0.24 0.12 -0.55 8.40 8.24 3g7yA1 ASP 87 HA -0.04 0.31 0.85 -0.75 4.63 4.99 3g7yA1 ASP 87 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 3g7yA1 ASP 87 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 3g7yA1 VAL 88 H -0.04 0.71 0.29 -0.55 8.24 8.65 3g7yA1 VAL 88 HA -0.04 0.09 0.23 -0.75 4.13 3.65 3g7yA1 VAL 88 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 3g7yA1 VAL 88 HG13 -0.04 0.06 -0.08 -0.04 0.97 0.87 3g7yA1 VAL 88 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 3g7yA1 ASN 89 H -0.01 -0.00 -0.34 -0.55 8.53 7.62 3g7yA1 ASN 89 HA -0.01 0.22 0.65 -0.75 4.76 4.86 3g7yA1 ASN 89 HB2 0.00 -0.10 0.00 -0.04 2.88 2.74 3g7yA1 ASN 89 HB3 0.00 0.07 0.05 -0.04 2.79 2.86 3g7yA1 ASN 89 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 3g7yA1 ASN 89 HD22 -0.01 0.09 -0.05 -0.04 7.74 7.73 3g7yA1 GLU 90 H -0.01 0.29 -0.29 -0.55 8.60 8.05 3g7yA1 GLU 90 HA 0.01 0.21 0.77 -0.75 4.29 4.52 3g7yA1 GLU 90 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 3g7yA1 GLU 90 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 3g7yA1 GLU 90 HG2 0.02 0.08 -0.06 -0.04 2.34 2.34 3g7yA1 GLU 90 HG3 0.02 -0.16 -0.12 -0.04 2.34 2.03 3g7yA1 VAL 91 H -0.03 0.27 -0.13 -0.55 8.24 7.80 3g7yA1 VAL 91 HA -0.04 0.22 0.94 -0.75 4.13 4.50 3g7yA1 VAL 91 HB -0.11 0.01 0.06 -0.04 2.12 2.04 3g7yA1 VAL 91 HG13 -0.23 -0.08 -0.10 -0.04 0.97 0.53 3g7yA1 VAL 91 HG23 0.02 -0.01 -0.42 -0.04 0.95 0.50 3g7yA1 PRO 92 HA -0.05 0.15 0.29 -0.51 4.44 4.32 3g7yA1 PRO 92 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.22 3g7yA1 PRO 92 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 3g7yA1 PRO 92 HG2 -0.02 -0.02 0.04 -0.04 2.03 2.00 3g7yA1 PRO 92 HG3 -0.01 0.10 0.00 -0.04 2.03 2.08 3g7yA1 PRO 92 HD2 -0.02 0.16 0.04 -0.04 3.68 3.82 3g7yA1 PRO 92 HD3 -0.02 0.21 -0.32 -0.04 3.65 3.48 3g7yA1 GLN 93 H -0.07 0.12 -0.25 -0.55 8.47 7.72 3g7yA1 GLN 93 HA -0.02 0.13 0.49 -0.75 4.36 4.21 3g7yA1 GLN 93 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 3g7yA1 GLN 93 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3g7yA1 GLN 93 HG2 0.13 0.05 -0.02 -0.04 2.40 2.53 3g7yA1 GLN 93 HG3 0.14 -0.00 -0.10 -0.04 2.39 2.39 3g7yA1 GLN 93 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 3g7yA1 GLN 93 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 3g7yA1 LEU 94 H -0.44 0.12 -0.16 -0.55 8.37 7.34 3g7yA1 LEU 94 HA -0.26 0.07 0.40 -0.75 4.35 3.80 3g7yA1 LEU 94 HB2 -1.15 -0.03 0.02 -0.04 1.64 0.44 3g7yA1 LEU 94 HB3 -0.32 0.13 0.02 -0.04 1.64 1.43 3g7yA1 LEU 94 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 3g7yA1 LEU 94 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.98 3g7yA1 LEU 94 HD23 -0.07 0.00 -0.37 -0.04 0.89 0.41 3g7yA1 VAL 95 H -0.12 0.24 -0.44 -0.55 8.24 7.37 3g7yA1 VAL 95 HA -0.06 0.01 0.36 -0.75 4.13 3.69 3g7yA1 VAL 95 HB -0.05 0.17 0.11 -0.04 2.12 2.32 3g7yA1 VAL 95 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 3g7yA1 VAL 95 HG23 -0.06 0.06 -0.03 -0.04 0.95 0.89 3g7yA1 LYS 96 H -0.04 0.36 -0.12 -0.55 8.42 8.07 3g7yA1 LYS 96 HA -0.01 0.08 0.54 -0.75 4.32 4.18 3g7yA1 LYS 96 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 3g7yA1 LYS 96 HB3 0.00 0.03 0.20 -0.04 1.79 1.98 3g7yA1 LYS 96 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 3g7yA1 LYS 96 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 3g7yA1 LYS 96 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 3g7yA1 LYS 96 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3g7yA1 LYS 96 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 3g7yA1 LYS 96 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3g7yA1 ASP 97 H 0.01 0.70 0.06 -0.55 8.40 8.62 3g7yA1 ASP 97 HA 0.03 0.03 0.35 -0.75 4.63 4.29 3g7yA1 ASP 97 HB2 0.11 -0.02 0.11 -0.04 2.71 2.87 3g7yA1 ASP 97 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.72 3g7yA1 LEU 98 H 0.00 0.47 -0.30 -0.55 8.37 8.00 3g7yA1 LEU 98 HA 0.02 0.18 0.44 -0.75 4.35 4.24 3g7yA1 LEU 98 HB2 -0.04 0.22 0.08 -0.04 1.64 1.87 3g7yA1 LEU 98 HB3 -0.09 -0.08 0.06 -0.04 1.64 1.49 3g7yA1 LEU 98 HG -0.03 0.11 -0.07 -0.04 1.64 1.60 3g7yA1 LEU 98 HD13 0.15 -0.01 -0.26 -0.04 0.93 0.76 3g7yA1 LEU 98 HD23 -0.04 -0.04 -0.10 -0.04 0.89 0.67 3g7yA1 LYS 99 H -0.01 0.37 -0.74 -0.55 8.42 7.49 3g7yA1 LYS 99 HA -0.01 0.05 0.31 -0.75 4.32 3.91 3g7yA1 LYS 99 HB2 -0.00 0.07 -0.11 -0.04 1.87 1.79 3g7yA1 LYS 99 HB3 -0.00 -0.10 0.14 -0.04 1.79 1.79 3g7yA1 LYS 99 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3g7yA1 LYS 99 HG3 0.01 0.21 -0.14 -0.04 1.46 1.50 3g7yA1 LYS 99 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3g7yA1 LYS 99 HD3 0.03 0.05 -0.08 -0.04 1.68 1.63 3g7yA1 LYS 99 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 3g7yA1 LYS 99 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3g7yA1 LEU 100 H -0.04 0.28 -0.23 -0.55 8.37 7.82 3g7yA1 LEU 100 HA -0.09 0.03 0.38 -0.75 4.35 3.91 3g7yA1 LEU 100 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 3g7yA1 LEU 100 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 3g7yA1 LEU 100 HG -0.09 0.05 -0.13 -0.04 1.64 1.44 3g7yA1 LEU 100 HD13 -0.07 -0.05 -0.12 -0.04 0.93 0.65 3g7yA1 LEU 100 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.60 3g7yA1 GLN 101 H 0.01 0.03 0.25 -0.55 8.47 8.22 3g7yA1 GLN 101 HA 0.01 0.20 0.90 -0.75 4.36 4.71 3g7yA1 GLN 101 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 3g7yA1 GLN 101 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 3g7yA1 GLN 101 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 3g7yA1 GLN 101 HG3 -0.00 0.26 -0.25 -0.04 2.39 2.36 3g7yA1 GLN 101 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 3g7yA1 GLN 101 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3g7yA1 ASN 102 H 0.11 0.13 0.20 -0.55 8.53 8.42 3g7yA1 ASN 102 HA 0.02 0.08 0.42 -0.75 4.76 4.53 3g7yA1 ASN 102 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.98 3g7yA1 ASN 102 HB3 0.02 0.13 -0.00 -0.04 2.79 2.89 3g7yA1 ASN 102 HD21 0.07 0.03 -0.08 -0.04 7.03 7.01 3g7yA1 ASN 102 HD22 0.04 0.05 -0.19 -0.04 7.74 7.59 3g7yA1 VAL 103 H -0.03 0.26 0.18 -0.55 8.24 8.10 3g7yA1 VAL 103 HA -0.05 0.18 0.59 -0.75 4.13 4.09 3g7yA1 VAL 103 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 3g7yA1 VAL 103 HG13 -0.01 0.00 -0.36 -0.04 0.97 0.56 3g7yA1 VAL 103 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.70 3g7yA1 PRO 104 HA -0.14 0.14 0.51 -0.51 4.44 4.44 3g7yA1 PRO 104 HB2 -0.05 0.16 0.01 -0.04 2.28 2.36 3g7yA1 PRO 104 HB3 -0.09 -0.15 0.14 -0.04 2.02 1.88 3g7yA1 PRO 104 HG2 -0.11 0.08 -0.06 -0.04 2.03 1.89 3g7yA1 PRO 104 HG3 0.04 -0.02 -0.21 -0.04 2.03 1.81 3g7yA1 PRO 104 HD2 -0.11 0.15 0.39 -0.04 3.68 4.07 3g7yA1 PRO 104 HD3 -0.04 -0.11 0.01 -0.04 3.65 3.46 3g7yA1 HIS 105 H -0.06 0.52 0.39 -0.55 8.41 8.71 3g7yA1 HIS 105 HA -0.06 0.19 0.85 -0.75 4.63 4.85 3g7yA1 HIS 105 HB2 -0.10 -0.05 0.11 -0.04 3.26 3.18 3g7yA1 HIS 105 HB3 -0.07 0.06 0.02 -0.04 3.20 3.16 3g7yA1 HIS 105 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.88 3g7yA1 HIS 105 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3g7yA1 LEU 106 H 0.06 0.32 0.15 -0.55 8.37 8.36 3g7yA1 LEU 106 HA 0.16 0.28 0.94 -0.75 4.35 4.97 3g7yA1 LEU 106 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.55 3g7yA1 LEU 106 HB3 0.11 0.01 0.17 -0.04 1.64 1.89 3g7yA1 LEU 106 HG 0.33 -0.04 -0.08 -0.04 1.64 1.81 3g7yA1 LEU 106 HD13 0.51 0.02 -0.33 -0.04 0.93 1.09 3g7yA1 LEU 106 HD23 0.20 0.04 -0.13 -0.04 0.89 0.95 3g7yA1 VAL 107 H 0.02 0.60 0.28 -0.55 8.24 8.60 3g7yA1 VAL 107 HA 0.18 0.28 1.15 -0.75 4.13 4.99 3g7yA1 VAL 107 HB -0.44 0.10 0.03 -0.04 2.12 1.77 3g7yA1 VAL 107 HG13 -0.22 -0.03 -0.18 -0.04 0.97 0.50 3g7yA1 VAL 107 HG23 -0.49 0.01 -0.06 -0.04 0.95 0.37 3g7yA1 VAL 108 H 0.20 0.75 0.35 -0.55 8.24 8.99 3g7yA1 VAL 108 HA 0.10 0.29 1.13 -0.75 4.13 4.89 3g7yA1 VAL 108 HB 0.30 -0.09 0.11 -0.04 2.12 2.40 3g7yA1 VAL 108 HG13 0.16 0.01 -0.26 -0.04 0.97 0.84 3g7yA1 VAL 108 HG23 0.19 -0.03 -0.22 -0.04 0.95 0.85 3g7yA1 TYR 109 H 0.26 0.76 0.33 -0.55 8.29 9.10 3g7yA1 TYR 109 HA 0.28 0.26 1.03 -0.75 4.56 5.37 3g7yA1 TYR 109 HB2 0.35 -0.16 0.19 -0.04 3.06 3.40 3g7yA1 TYR 109 HB3 0.54 0.17 0.01 -0.04 2.98 3.65 3g7yA1 TYR 109 HD2 -0.05 0.12 -0.07 -0.04 7.15 7.11 3g7yA1 TYR 109 HE2 -0.44 0.13 -0.05 -0.04 6.85 6.44 3g7yA1 PRO 110 HA -0.01 0.07 0.56 -0.51 4.44 4.54 3g7yA1 PRO 110 HB2 0.00 0.12 -0.02 -0.04 2.28 2.35 3g7yA1 PRO 110 HB3 0.35 -0.03 0.06 -0.04 2.02 2.36 3g7yA1 PRO 110 HG2 0.16 0.05 -0.08 -0.04 2.03 2.12 3g7yA1 PRO 110 HG3 0.08 -0.04 -0.02 -0.04 2.03 2.00 3g7yA1 PRO 110 HD2 0.29 0.33 0.28 -0.04 3.68 4.54 3g7yA1 PRO 110 HD3 0.19 0.04 0.12 -0.04 3.65 3.95 3g7yA1 PRO 111 HA -0.31 0.14 0.39 -0.51 4.44 4.15 3g7yA1 PRO 111 HB2 -0.24 0.02 -0.14 -0.04 2.28 1.89 3g7yA1 PRO 111 HB3 -0.23 -0.20 -0.11 -0.04 2.02 1.43 3g7yA1 PRO 111 HG2 -0.54 0.02 -0.05 -0.04 2.03 1.42 3g7yA1 PRO 111 HG3 -0.56 0.14 -0.62 -0.04 2.03 0.95 3g7yA1 PRO 111 HD2 -0.87 0.04 0.11 -0.04 3.68 2.92 3g7yA1 PRO 111 HD3 -2.30 0.09 0.09 -0.04 3.65 1.50 3g7yA1 ALA 112 H -0.48 0.09 0.05 -0.55 8.40 7.51 3g7yA1 ALA 112 HA 0.06 0.07 0.48 -0.75 4.34 4.20 3g7yA1 ALA 112 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 3g7yA1 GLU 113 H 0.03 0.14 0.05 -0.55 8.60 8.27 3g7yA1 GLU 113 HA -0.02 0.10 0.54 -0.75 4.29 4.16 3g7yA1 GLU 113 HB2 0.01 -0.08 0.00 -0.04 2.09 1.99 3g7yA1 GLU 113 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 3g7yA1 GLU 113 HG2 0.03 0.05 0.09 -0.04 2.34 2.47 3g7yA1 GLU 113 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3g7yA1 SER 114 H -0.02 0.19 0.12 -0.55 8.46 8.20 3g7yA1 SER 114 HA -0.02 0.11 0.30 -0.75 4.49 4.12 3g7yA1 SER 114 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 3g7yA1 SER 114 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 3g7yA1 ASN 115 H -0.00 0.09 -0.15 -0.55 8.53 7.92 3g7yA1 ASN 115 HA 0.00 0.08 0.40 -0.75 4.76 4.49 3g7yA1 ASN 115 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 3g7yA1 ASN 115 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 3g7yA1 ASN 115 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3g7yA1 ASN 115 HD22 0.01 0.02 -0.12 -0.04 7.74 7.61 3g7yA1 LYS 116 H 0.01 0.56 -0.77 -0.55 8.42 7.67 3g7yA1 LYS 116 HA 0.02 0.17 0.86 -0.75 4.32 4.61 3g7yA1 LYS 116 HB2 0.04 -0.01 0.02 -0.04 1.87 1.87 3g7yA1 LYS 116 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 3g7yA1 LYS 116 HG2 0.02 0.06 -0.09 -0.04 1.46 1.41 3g7yA1 LYS 116 HG3 0.02 -0.11 -0.31 -0.04 1.46 1.02 3g7yA1 LYS 116 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 3g7yA1 LYS 116 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 3g7yA1 LYS 116 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.86 3g7yA1 LYS 116 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3g7yA1 GLN 117 H 0.01 0.40 -0.11 -0.55 8.47 8.23 3g7yA1 GLN 117 HA 0.02 0.06 0.26 -0.75 4.36 3.95 3g7yA1 GLN 117 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 3g7yA1 GLN 117 HB3 -0.00 -0.06 0.13 -0.04 2.02 2.05 3g7yA1 GLN 117 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.30 3g7yA1 GLN 117 HG3 -0.00 0.06 -0.21 -0.04 2.39 2.20 3g7yA1 GLN 117 HE21 -0.09 -0.12 -0.01 -0.04 6.97 6.71 3g7yA1 GLN 117 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 3g7yA1 SER 118 H 0.01 0.10 -0.09 -0.55 8.46 7.94 3g7yA1 SER 118 HA 0.01 0.13 0.30 -0.75 4.49 4.17 3g7yA1 SER 118 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 3g7yA1 SER 118 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 3g7yA1 GLN 119 H 0.04 0.16 -0.70 -0.55 8.47 7.43 3g7yA1 GLN 119 HA 0.00 0.16 0.76 -0.75 4.36 4.53 3g7yA1 GLN 119 HB2 0.01 -0.02 0.12 -0.04 2.15 2.21 3g7yA1 GLN 119 HB3 0.01 -0.08 -0.04 -0.04 2.02 1.87 3g7yA1 GLN 119 HG2 0.04 0.08 -0.03 -0.04 2.40 2.44 3g7yA1 GLN 119 HG3 0.05 0.04 -0.10 -0.04 2.39 2.33 3g7yA1 GLN 119 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 3g7yA1 GLN 119 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 3g7yA1 PHE 120 H 0.15 0.53 -0.18 -0.55 8.34 8.29 3g7yA1 PHE 120 HA -0.01 0.01 0.65 -0.75 4.62 4.51 3g7yA1 PHE 120 HB2 -0.01 -0.09 0.10 -0.04 3.15 3.11 3g7yA1 PHE 120 HB3 -0.05 0.19 0.16 -0.04 3.06 3.33 3g7yA1 PHE 120 HD2 -0.04 0.07 -0.36 -0.04 7.28 6.91 3g7yA1 PHE 120 HE2 0.05 0.04 -0.23 -0.04 7.38 7.21 3g7yA1 PHE 120 HZ 0.14 -0.04 -0.13 -0.04 7.32 7.25 3g7yA1 GLU 121 H -0.59 0.20 0.19 -0.55 8.60 7.85 3g7yA1 GLU 121 HA -0.52 0.50 0.75 -0.75 4.29 4.26 3g7yA1 GLU 121 HB2 -0.18 0.03 -0.03 -0.04 2.09 1.86 3g7yA1 GLU 121 HB3 -0.19 -0.27 -0.02 -0.04 1.99 1.47 3g7yA1 GLU 121 HG2 -0.25 -0.00 0.00 -0.04 2.34 2.05 3g7yA1 GLU 121 HG3 -0.17 0.26 -0.28 -0.04 2.34 2.11 3g7yA1 TRP 122 H -0.50 0.50 0.25 -0.55 7.97 7.67 3g7yA1 TRP 122 HA -1.31 0.12 0.40 -0.75 4.62 3.07 3g7yA1 TRP 122 HB2 -0.20 -0.09 0.10 -0.04 3.23 3.01 3g7yA1 TRP 122 HB3 -0.19 0.01 -0.03 -0.04 3.23 2.98 3g7yA1 TRP 122 HD1 -1.01 0.03 -0.05 -0.04 7.22 6.15 3g7yA1 TRP 122 HE1 -0.09 0.02 -0.06 -0.04 10.20 10.03 3g7yA1 TRP 122 HE3 0.19 -0.03 -0.08 -0.04 7.59 7.63 3g7yA1 TRP 122 HZ2 -1.30 0.04 -0.16 -0.04 7.44 5.99 3g7yA1 TRP 122 HZ3 0.11 -0.10 -0.12 -0.04 7.13 6.99 3g7yA1 TRP 122 HH2 -0.46 -0.05 -0.16 -0.04 7.19 6.47 3g7yA1 LYS 123 H -0.05 -0.01 -0.43 -0.55 8.42 7.38 3g7yA1 LYS 123 HA 0.09 0.10 0.20 -0.75 4.32 3.95 3g7yA1 LYS 123 HB2 0.07 -0.07 -0.04 -0.04 1.87 1.78 3g7yA1 LYS 123 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.66 3g7yA1 LYS 123 HG2 -0.01 0.01 -0.31 -0.04 1.46 1.11 3g7yA1 LYS 123 HG3 0.03 0.11 -0.11 -0.04 1.46 1.45 3g7yA1 LYS 123 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3g7yA1 LYS 123 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 3g7yA1 LYS 123 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 3g7yA1 LYS 123 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3g7yA1 THR 124 H -0.08 0.20 -0.17 -0.55 8.28 7.67 3g7yA1 THR 124 HA 0.05 0.25 1.02 -0.75 4.39 4.95 3g7yA1 THR 124 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 3g7yA1 THR 124 HG23 -0.01 -0.03 -0.15 -0.04 1.22 1.00 3g7yA1 SER 125 H -0.07 0.55 0.08 -0.55 8.46 8.47 3g7yA1 SER 125 HA 0.07 0.06 0.64 -0.75 4.49 4.52 3g7yA1 SER 125 HB2 -0.18 0.00 0.02 -0.04 3.95 3.75 3g7yA1 SER 125 HB3 0.25 0.09 0.03 -0.04 3.93 4.26 3g7yA1 PRO 126 HA -0.05 0.03 0.46 -0.51 4.44 4.37 3g7yA1 PRO 126 HB2 -0.04 0.00 -0.03 -0.04 2.28 2.17 3g7yA1 PRO 126 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 3g7yA1 PRO 126 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 3g7yA1 PRO 126 HG3 -0.00 0.03 0.12 -0.04 2.03 2.14 3g7yA1 PRO 126 HD2 0.12 0.05 0.22 -0.04 3.68 4.02 3g7yA1 PRO 126 HD3 0.07 0.23 0.31 -0.04 3.65 4.21 3g7yA1 PHE 127 H -0.57 0.19 0.23 -0.55 8.34 7.63 3g7yA1 PHE 127 HA -0.16 0.21 0.80 -0.75 4.62 4.73 3g7yA1 PHE 127 HB2 -0.46 -0.05 -0.06 -0.04 3.15 2.54 3g7yA1 PHE 127 HB3 -0.72 0.14 -0.22 -0.04 3.06 2.22 3g7yA1 PHE 127 HD2 -0.01 0.23 -0.33 -0.04 7.28 7.13 3g7yA1 PHE 127 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 3g7yA1 PHE 127 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 3g7yA1 TYR 128 H 0.17 0.60 0.35 -0.55 8.29 8.86 3g7yA1 TYR 128 HA 0.09 0.10 0.87 -0.75 4.56 4.87 3g7yA1 TYR 128 HB2 0.19 -0.05 0.11 -0.04 3.06 3.26 3g7yA1 TYR 128 HB3 0.29 -0.01 0.01 -0.04 2.98 3.23 3g7yA1 TYR 128 HD2 0.08 0.02 0.02 -0.04 7.15 7.23 3g7yA1 TYR 128 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 3g7yA1 GLN 129 H 0.27 0.20 0.16 -0.55 8.47 8.56 3g7yA1 GLN 129 HA 0.31 0.28 1.14 -0.75 4.36 5.35 3g7yA1 GLN 129 HB2 0.41 0.04 -0.06 -0.04 2.15 2.49 3g7yA1 GLN 129 HB3 0.16 -0.05 0.09 -0.04 2.02 2.19 3g7yA1 GLN 129 HG2 0.09 -0.09 -0.37 -0.04 2.40 1.99 3g7yA1 GLN 129 HG3 0.16 0.20 0.03 -0.04 2.39 2.75 3g7yA1 GLN 129 HE21 0.21 0.01 -0.04 -0.04 6.97 7.11 3g7yA1 GLN 129 HE22 0.27 0.01 -0.04 -0.04 7.69 7.89 3g7yA1 TYR 130 H 0.19 0.53 0.16 -0.55 8.29 8.62 3g7yA1 TYR 130 HA -0.54 0.06 0.72 -0.75 4.56 4.04 3g7yA1 TYR 130 HB2 -1.02 0.01 -0.01 -0.04 3.06 2.00 3g7yA1 TYR 130 HB3 -0.17 -0.02 0.10 -0.04 2.98 2.85 3g7yA1 TYR 130 HD2 -0.93 -0.02 -0.12 -0.04 7.15 6.04 3g7yA1 TYR 130 HE2 -0.05 0.02 -0.13 -0.04 6.85 6.65 3g7yA1 SER 131 H -0.44 0.15 0.11 -0.55 8.46 7.74 3g7yA1 SER 131 HA -0.19 0.05 0.39 -0.75 4.49 4.00 3g7yA1 SER 131 HB2 -0.19 -0.00 -0.05 -0.04 3.95 3.66 3g7yA1 SER 131 HB3 -0.16 0.06 0.08 -0.04 3.93 3.87 3g7yA1 LEU 132 H -0.23 0.21 0.21 -0.55 8.37 8.01 3g7yA1 LEU 132 HA -0.34 0.10 0.83 -0.75 4.35 4.19 3g7yA1 LEU 132 HB2 -0.27 0.08 0.11 -0.04 1.64 1.52 3g7yA1 LEU 132 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.29 3g7yA1 LEU 132 HG -0.56 -0.06 -0.10 -0.04 1.64 0.88 3g7yA1 LEU 132 HD13 -0.81 0.03 -0.21 -0.04 0.93 -0.10 3g7yA1 LEU 132 HD23 -0.57 -0.02 -0.23 -0.04 0.89 0.04 3g7yA1 VAL 133 H -0.17 0.24 0.12 -0.55 8.24 7.88 3g7yA1 VAL 133 HA -0.09 0.25 0.67 -0.75 4.13 4.20 3g7yA1 VAL 133 HB -0.06 -0.03 0.11 -0.04 2.12 2.09 3g7yA1 VAL 133 HG13 -0.10 0.02 -0.25 -0.04 0.97 0.61 3g7yA1 VAL 133 HG23 -0.10 -0.03 -0.12 -0.04 0.95 0.66 3g7yA1 PRO 134 HA 0.00 0.06 0.44 -0.51 4.44 4.43 3g7yA1 PRO 134 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 3g7yA1 PRO 134 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 3g7yA1 PRO 134 HG2 -0.02 0.09 0.10 -0.04 2.03 2.17 3g7yA1 PRO 134 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 3g7yA1 PRO 134 HD2 -0.04 0.13 0.22 -0.04 3.68 3.95 3g7yA1 PRO 134 HD3 -0.05 0.21 0.21 -0.04 3.65 3.98 3g7yA1 GLU 135 H -0.02 0.13 -0.22 -0.55 8.60 7.93 3g7yA1 GLU 135 HA 0.00 0.10 0.34 -0.75 4.29 3.97 3g7yA1 GLU 135 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 3g7yA1 GLU 135 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 3g7yA1 GLU 135 HG2 0.00 0.02 0.12 -0.04 2.34 2.44 3g7yA1 GLU 135 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 3g7yA1 ASN 136 H -0.02 0.35 -0.39 -0.55 8.53 7.93 3g7yA1 ASN 136 HA 0.05 0.20 0.98 -0.75 4.76 5.24 3g7yA1 ASN 136 HB2 0.11 -0.04 0.20 -0.04 2.88 3.11 3g7yA1 ASN 136 HB3 -0.00 0.02 -0.06 -0.04 2.79 2.71 3g7yA1 ASN 136 HD21 -0.46 0.62 0.13 -0.04 7.03 7.28 3g7yA1 ASN 136 HD22 -0.22 -0.07 0.00 -0.04 7.74 7.42 3g7yA1 ALA 137 H 0.04 0.45 -0.05 -0.55 8.40 8.29 3g7yA1 ALA 137 HA 0.15 0.04 0.31 -0.75 4.34 4.09 3g7yA1 ALA 137 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 3g7yA1 GLU 138 H 0.09 0.04 -0.61 -0.55 8.60 7.57 3g7yA1 GLU 138 HA 0.05 0.24 0.85 -0.75 4.29 4.68 3g7yA1 GLU 138 HB2 0.05 -0.00 -0.05 -0.04 2.09 2.05 3g7yA1 GLU 138 HB3 0.04 0.00 0.13 -0.04 1.99 2.12 3g7yA1 GLU 138 HG2 0.03 0.09 -0.04 -0.04 2.34 2.37 3g7yA1 GLU 138 HG3 0.06 -0.08 -0.52 -0.04 2.34 1.76 3g7yA1 ASN 139 H 0.14 0.43 -0.16 -0.55 8.53 8.39 3g7yA1 ASN 139 HA 0.08 0.14 0.74 -0.75 4.76 4.96 3g7yA1 ASN 139 HB2 0.09 0.08 0.15 -0.04 2.88 3.15 3g7yA1 ASN 139 HB3 0.17 0.08 0.27 -0.04 2.79 3.27 3g7yA1 ASN 139 HD21 0.07 0.03 0.04 -0.04 7.03 7.14 3g7yA1 ASN 139 HD22 0.08 0.10 0.07 -0.04 7.74 7.94 3g7yA1 THR 140 H 0.06 0.37 0.16 -0.55 8.28 8.33 3g7yA1 THR 140 HA 0.13 0.11 0.37 -0.75 4.39 4.25 3g7yA1 THR 140 HB 0.04 0.01 0.02 -0.04 4.32 4.35 3g7yA1 THR 140 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 3g7yA1 LEU 141 H 0.07 0.10 -0.13 -0.55 8.37 7.86 3g7yA1 LEU 141 HA 0.04 0.13 0.45 -0.75 4.35 4.21 3g7yA1 LEU 141 HB2 0.03 0.07 0.07 -0.04 1.64 1.78 3g7yA1 LEU 141 HB3 0.06 -0.08 0.08 -0.04 1.64 1.66 3g7yA1 LEU 141 HG 0.04 -0.00 -0.20 -0.04 1.64 1.43 3g7yA1 LEU 141 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3g7yA1 LEU 141 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3g7yA1 GLN 142 H 0.12 0.08 -0.15 -0.55 8.47 7.98 3g7yA1 GLN 142 HA 0.13 0.09 0.36 -0.75 4.36 4.18 3g7yA1 GLN 142 HB2 0.13 0.00 0.09 -0.04 2.15 2.33 3g7yA1 GLN 142 HB3 0.23 0.05 0.11 -0.04 2.02 2.37 3g7yA1 GLN 142 HG2 0.49 0.04 -0.27 -0.04 2.40 2.62 3g7yA1 GLN 142 HG3 0.22 -0.01 0.01 -0.04 2.39 2.57 3g7yA1 GLN 142 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 3g7yA1 GLN 142 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72 3g7yA1 PHE 143 H 0.28 0.41 -0.19 -0.55 8.34 8.29 3g7yA1 PHE 143 HA -0.43 0.05 0.49 -0.75 4.62 3.97 3g7yA1 PHE 143 HB2 -0.06 0.04 0.03 -0.04 3.15 3.13 3g7yA1 PHE 143 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 3g7yA1 PHE 143 HD2 -0.97 0.01 -0.10 -0.04 7.28 6.19 3g7yA1 PHE 143 HE2 0.10 0.02 -0.08 -0.04 7.38 7.38 3g7yA1 PHE 143 HZ 0.41 0.02 -0.11 -0.04 7.32 7.60 3g7yA1 GLY 144 H 0.08 0.56 -0.20 -0.55 8.43 8.32 3g7yA1 GLY 144 HA2 -0.15 0.00 0.42 -0.51 4.01 3.77 3g7yA1 GLY 144 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 3g7yA1 ASP 145 H 0.03 0.55 -0.21 -0.55 8.40 8.22 3g7yA1 ASP 145 HA -0.04 0.04 0.43 -0.75 4.63 4.31 3g7yA1 ASP 145 HB2 0.07 0.07 0.15 -0.04 2.71 2.95 3g7yA1 ASP 145 HB3 0.04 -0.02 -0.05 -0.04 2.70 2.63 3g7yA1 PHE 146 H 0.13 0.47 -0.19 -0.55 8.34 8.19 3g7yA1 PHE 146 HA -0.05 0.01 0.45 -0.75 4.62 4.27 3g7yA1 PHE 146 HB2 0.15 0.01 0.14 -0.04 3.15 3.41 3g7yA1 PHE 146 HB3 -0.35 0.22 0.22 -0.04 3.06 3.11 3g7yA1 PHE 146 HD2 -0.16 0.02 -0.05 -0.04 7.28 7.05 3g7yA1 PHE 146 HE2 0.14 0.01 -0.18 -0.04 7.38 7.32 3g7yA1 PHE 146 HZ 0.22 -0.04 -0.41 -0.04 7.32 7.05 3g7yA1 LEU 147 H -0.30 0.56 -0.12 -0.55 8.37 7.97 3g7yA1 LEU 147 HA -0.56 0.03 0.40 -0.75 4.35 3.46 3g7yA1 LEU 147 HB2 -0.30 0.08 0.04 -0.04 1.64 1.42 3g7yA1 LEU 147 HB3 -0.28 -0.01 -0.05 -0.04 1.64 1.26 3g7yA1 LEU 147 HG -0.80 0.11 -0.01 -0.04 1.64 0.89 3g7yA1 LEU 147 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 3g7yA1 LEU 147 HD23 -0.24 -0.01 -0.12 -0.04 0.89 0.48 3g7yA1 ALA 148 H -0.19 0.58 -0.21 -0.55 8.40 8.04 3g7yA1 ALA 148 HA -0.16 -0.04 0.29 -0.75 4.34 3.67 3g7yA1 ALA 148 HB3 -0.09 0.09 0.07 -0.04 1.41 1.43 3g7yA1 LYS 149 H -0.20 0.47 -0.33 -0.55 8.42 7.81 3g7yA1 LYS 149 HA -0.13 0.05 0.51 -0.75 4.32 4.00 3g7yA1 LYS 149 HB2 -0.20 0.13 0.16 -0.04 1.87 1.91 3g7yA1 LYS 149 HB3 -0.13 -0.07 0.03 -0.04 1.79 1.58 3g7yA1 LYS 149 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.32 3g7yA1 LYS 149 HG3 -0.07 0.28 0.10 -0.04 1.46 1.73 3g7yA1 LYS 149 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3g7yA1 LYS 149 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3g7yA1 LYS 149 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3g7yA1 LYS 149 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 3g7yA1 ILE 150 H -0.44 0.34 -0.12 -0.55 8.25 7.48 3g7yA1 ILE 150 HA -0.39 0.06 0.54 -0.75 4.18 3.63 3g7yA1 ILE 150 HB -0.64 0.02 0.13 -0.04 1.89 1.37 3g7yA1 ILE 150 HG12 -1.34 -0.03 0.00 -0.04 1.49 0.08 3g7yA1 ILE 150 HG13 -0.79 0.03 0.03 -0.04 1.21 0.43 3g7yA1 ILE 150 HG23 -0.47 -0.01 -0.16 -0.04 0.93 0.25 3g7yA1 ILE 150 HD13 -1.18 -0.03 -0.10 -0.04 0.88 -0.48 3g7yA1 LEU 151 H -0.40 0.83 -0.01 -0.55 8.37 8.24 3g7yA1 LEU 151 HA -0.70 0.09 0.47 -0.75 4.35 3.45 3g7yA1 LEU 151 HB2 -0.26 -0.00 -0.06 -0.04 1.64 1.28 3g7yA1 LEU 151 HB3 -0.26 -0.05 -0.01 -0.04 1.64 1.29 3g7yA1 LEU 151 HG -0.50 0.01 -0.02 -0.04 1.64 1.09 3g7yA1 LEU 151 HD13 -0.19 -0.03 -0.15 -0.04 0.93 0.52 3g7yA1 LEU 151 HD23 -0.86 -0.00 -0.13 -0.04 0.89 -0.15 3g7yA1 ASN 152 H -0.20 0.15 -0.72 -0.55 8.53 7.21 3g7yA1 ASN 152 HA -0.09 0.05 0.32 -0.75 4.76 4.28 3g7yA1 ASN 152 HB2 -0.05 0.03 -0.16 -0.04 2.88 2.65 3g7yA1 ASN 152 HB3 -0.04 0.12 0.18 -0.04 2.79 3.00 3g7yA1 ASN 152 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 3g7yA1 ASN 152 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 3g7yA1 ILE 153 H -0.12 0.46 0.10 -0.55 8.25 8.14 3g7yA1 ILE 153 HA -0.06 0.20 0.89 -0.75 4.18 4.46 3g7yA1 ILE 153 HB -0.06 -0.00 -0.04 -0.04 1.89 1.75 3g7yA1 ILE 153 HG12 -0.14 -0.01 -0.14 -0.04 1.49 1.17 3g7yA1 ILE 153 HG13 -0.10 -0.10 -0.23 -0.04 1.21 0.75 3g7yA1 ILE 153 HG23 -0.06 0.05 -0.21 -0.04 0.93 0.66 3g7yA1 ILE 153 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 3g7yA1 SER 154 H -0.04 0.25 0.11 -0.55 8.46 8.23 3g7yA1 SER 154 HA -0.04 0.14 0.85 -0.75 4.49 4.69 3g7yA1 SER 154 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.01 3g7yA1 SER 154 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 3g7yA1 ILE 155 H -0.04 0.21 0.05 -0.55 8.25 7.92 3g7yA1 ILE 155 HA -0.03 0.27 0.92 -0.75 4.18 4.58 3g7yA1 ILE 155 HB -0.04 0.01 -0.16 -0.04 1.89 1.66 3g7yA1 ILE 155 HG12 -0.06 -0.01 -0.10 -0.04 1.49 1.27 3g7yA1 ILE 155 HG13 -0.04 -0.07 -0.26 -0.04 1.21 0.80 3g7yA1 ILE 155 HG23 -0.04 0.01 -0.31 -0.04 0.93 0.54 3g7yA1 ILE 155 HD13 -0.07 0.03 -0.12 -0.04 0.88 0.68 3g7yA1 THR 156 H -0.02 0.27 0.06 -0.55 8.28 8.04 3g7yA1 THR 156 HA -0.02 0.14 0.82 -0.75 4.39 4.58 3g7yA1 THR 156 HB -0.01 0.01 0.11 -0.04 4.32 4.38 3g7yA1 THR 156 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 3g7yA1 VAL 157 H -0.01 0.15 -0.02 -0.55 8.24 7.81 3g7yA1 VAL 157 HA -0.01 0.22 0.79 -0.75 4.13 4.37 3g7yA1 VAL 157 HB 0.00 -0.08 -0.07 -0.04 2.12 1.93 3g7yA1 VAL 157 HG13 0.00 0.03 -0.20 -0.04 0.97 0.76 3g7yA1 VAL 157 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 3g7yA1 PRO 158 HA 0.01 -0.01 0.46 -0.51 4.44 4.38 3g7yA1 PRO 158 HB2 -0.00 0.01 0.11 -0.04 2.28 2.35 3g7yA1 PRO 158 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 3g7yA1 PRO 158 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 3g7yA1 PRO 158 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 3g7yA1 PRO 158 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 3g7yA1 PRO 158 HD3 -0.02 0.28 0.29 -0.04 3.65 4.17 3g7yA1 GLN 159 H 0.02 0.03 0.27 -0.55 8.47 8.24 3g7yA1 GLN 159 HA 0.02 0.10 0.52 -0.75 4.36 4.25 3g7yA1 GLN 159 HB2 0.02 -0.06 0.12 -0.04 2.15 2.20 3g7yA1 GLN 159 HB3 0.02 0.03 -0.37 -0.04 2.02 1.66 3g7yA1 GLN 159 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.23 3g7yA1 GLN 159 HG3 0.02 0.07 -0.26 -0.04 2.39 2.17 3g7yA1 GLN 159 HE21 0.00 -0.07 -0.07 -0.04 6.97 6.79 3g7yA1 GLN 159 HE22 -0.02 -0.08 -0.11 -0.04 7.69 7.44 3g7yA1 ALA 160 H 0.04 -0.07 0.17 -0.55 8.40 7.99 3g7yA1 ALA 160 HA 0.07 0.01 0.34 -0.75 4.34 4.00 3g7yA1 ALA 160 HB3 0.07 0.09 0.22 -0.04 1.41 1.75 3g7yA1 PHE 161 H 0.20 0.12 0.10 -0.55 8.34 8.20 3g7yA1 PHE 161 HA 0.00 0.23 0.62 -0.75 4.62 4.71 3g7yA1 PHE 161 HB2 0.00 -0.03 0.07 -0.04 3.15 3.15 3g7yA1 PHE 161 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 3g7yA1 PHE 161 HD2 0.00 0.01 -0.02 -0.04 7.28 7.23 3g7yA1 PHE 161 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 3g7yA1 PHE 161 HZ 0.00 0.00 0.00 -0.04 7.32 7.28