============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 6 0.840 2.096 -19.632 5.101 -99.200 -91.000 TYR 10 0.840 6.309 -16.008 2.923 -99.200 -91.000 PHE 15 1.000 10.562 -20.339 0.322 -99.200 -91.000 PHE 27 1.000 4.779 3.038 -30.052 -99.200 -91.000 TYR 29 0.840 1.647 11.378 -37.013 -99.200 -91.000 HIS 30 0.900 6.885 16.624 -32.061 -99.200 -91.000 HIS 44 0.900 28.571 -0.447 -15.838 -99.200 -91.000 PHE 46 1.000 22.181 -4.406 -22.663 -99.200 -91.000 TRP 50 1.040 20.073 6.954 -27.042 -99.200 -91.000 TRP6 50 1.020 18.929 8.827 -26.159 -99.200 -91.000 PHE 56 1.000 15.671 -3.350 -10.791 -99.200 -91.000 TYR 83 0.840 -4.056 5.882 -23.285 -99.200 -91.000 TRP 100 1.040 14.576 -17.559 -14.640 -99.200 -91.000 TRP6 100 1.020 12.402 -16.781 -15.181 -99.200 -91.000 TYR 106 0.840 1.980 -1.501 -17.022 -99.200 -91.000 TYR 112 0.840 6.887 16.668 -27.748 -99.200 -91.000 TRP 127 1.040 8.604 12.615 -26.687 -99.200 -91.000 TRP6 127 1.020 6.985 10.916 -26.394 -99.200 -91.000 TRP 128 1.040 15.761 8.657 -29.562 -99.200 -91.000 TRP6 128 1.020 17.582 9.007 -31.020 -99.200 -91.000 PHE 140 1.000 18.432 -4.285 -19.900 -99.200 -91.000 HIS 142 0.900 14.502 -1.791 -22.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gz8B1 MET 1 HA 0.04 -0.11 0.21 -0.75 4.52 3.90 3gz8B1 MET 1 HB2 0.06 0.02 0.02 -0.04 2.15 2.21 3gz8B1 MET 1 HB3 0.08 -0.01 -0.05 -0.04 2.03 2.02 3gz8B1 MET 1 HG2 0.11 -0.01 -0.11 -0.04 2.63 2.58 3gz8B1 MET 1 HG3 0.07 -0.02 -0.03 -0.04 2.56 2.54 3gz8B1 MET 1 HE3 0.06 0.03 -0.22 -0.04 2.10 1.93 3gz8B1 THR 2 H 0.04 0.05 0.10 -0.55 8.28 7.93 3gz8B1 THR 2 HA 0.02 0.26 0.74 -0.75 4.39 4.66 3gz8B1 THR 2 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 3gz8B1 THR 2 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 3gz8B1 GLU 3 H 0.02 0.20 0.17 -0.55 8.60 8.44 3gz8B1 GLU 3 HA 0.07 0.14 0.40 -0.75 4.29 4.15 3gz8B1 GLU 3 HB2 -0.00 0.06 0.16 -0.04 2.09 2.27 3gz8B1 GLU 3 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 3gz8B1 GLU 3 HG2 0.05 0.01 -0.08 -0.04 2.34 2.28 3gz8B1 GLU 3 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3gz8B1 ALA 4 H 0.04 0.10 -0.06 -0.55 8.40 7.93 3gz8B1 ALA 4 HA 0.05 0.11 0.39 -0.75 4.34 4.13 3gz8B1 ALA 4 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 3gz8B1 GLU 5 H 0.06 0.02 -0.42 -0.55 8.60 7.72 3gz8B1 GLU 5 HA 0.04 0.08 0.40 -0.75 4.29 4.06 3gz8B1 GLU 5 HB2 0.07 0.05 0.11 -0.04 2.09 2.28 3gz8B1 GLU 5 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 3gz8B1 GLU 5 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 3gz8B1 GLU 5 HG3 0.03 -0.10 0.01 -0.04 2.34 2.24 3gz8B1 TYR 6 H 0.19 0.59 -0.07 -0.55 8.29 8.45 3gz8B1 TYR 6 HA 0.06 0.03 0.34 -0.75 4.56 4.23 3gz8B1 TYR 6 HB2 0.03 0.02 -0.02 -0.04 3.06 3.06 3gz8B1 TYR 6 HB3 0.02 0.04 0.14 -0.04 2.98 3.14 3gz8B1 TYR 6 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 3gz8B1 TYR 6 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 3gz8B1 LEU 7 H 0.15 0.55 -0.17 -0.55 8.37 8.36 3gz8B1 LEU 7 HA -0.08 0.02 0.41 -0.75 4.35 3.94 3gz8B1 LEU 7 HB2 0.05 0.09 0.12 -0.04 1.64 1.87 3gz8B1 LEU 7 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 3gz8B1 LEU 7 HG 0.21 0.05 0.04 -0.04 1.64 1.89 3gz8B1 LEU 7 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 3gz8B1 LEU 7 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 3gz8B1 ALA 8 H 0.02 0.28 -0.32 -0.55 8.40 7.83 3gz8B1 ALA 8 HA 0.01 0.04 0.39 -0.75 4.34 4.02 3gz8B1 ALA 8 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3gz8B1 ASN 9 H -0.02 0.46 -0.11 -0.55 8.53 8.32 3gz8B1 ASN 9 HA -0.03 0.10 0.62 -0.75 4.76 4.70 3gz8B1 ASN 9 HB2 -0.01 0.09 0.07 -0.04 2.88 2.99 3gz8B1 ASN 9 HB3 -0.03 -0.07 0.08 -0.04 2.79 2.74 3gz8B1 ASN 9 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 3gz8B1 ASN 9 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 3gz8B1 TYR 10 H -0.00 0.23 -0.52 -0.55 8.29 7.44 3gz8B1 TYR 10 HA -0.19 -0.04 0.41 -0.75 4.56 3.99 3gz8B1 TYR 10 HB2 -0.45 0.09 0.08 -0.04 3.06 2.74 3gz8B1 TYR 10 HB3 -0.14 0.09 0.11 -0.04 2.98 2.99 3gz8B1 TYR 10 HD2 -0.19 0.02 -0.11 -0.04 7.15 6.83 3gz8B1 TYR 10 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 3gz8B1 ASP 11 H -0.58 0.17 0.17 -0.55 8.40 7.62 3gz8B1 ASP 11 HA -0.23 0.23 0.86 -0.75 4.63 4.74 3gz8B1 ASP 11 HB2 -0.16 0.16 -0.11 -0.04 2.71 2.55 3gz8B1 ASP 11 HB3 -0.23 -0.04 0.13 -0.04 2.70 2.52 3gz8B1 PRO 12 HA 0.04 0.11 0.46 -0.51 4.44 4.54 3gz8B1 PRO 12 HB2 0.07 0.06 -0.01 -0.04 2.28 2.36 3gz8B1 PRO 12 HB3 0.18 0.03 0.07 -0.04 2.02 2.27 3gz8B1 PRO 12 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 3gz8B1 PRO 12 HG3 0.08 0.06 0.05 -0.04 2.03 2.18 3gz8B1 PRO 12 HD2 -0.08 0.15 0.23 -0.04 3.68 3.94 3gz8B1 PRO 12 HD3 -0.02 0.19 0.02 -0.04 3.65 3.80 3gz8B1 LYS 13 H -0.11 0.12 -0.19 -0.55 8.42 7.69 3gz8B1 LYS 13 HA -0.05 0.21 0.45 -0.75 4.32 4.18 3gz8B1 LYS 13 HB2 -0.06 0.02 0.12 -0.04 1.87 1.91 3gz8B1 LYS 13 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.75 3gz8B1 LYS 13 HG2 -0.11 -0.03 -0.06 -0.04 1.46 1.22 3gz8B1 LYS 13 HG3 -0.10 0.03 -0.15 -0.04 1.46 1.21 3gz8B1 LYS 13 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 3gz8B1 LYS 13 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 3gz8B1 LYS 13 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.86 3gz8B1 LYS 13 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3gz8B1 ALA 14 H -0.33 0.26 -0.57 -0.55 8.40 7.21 3gz8B1 ALA 14 HA -0.38 0.04 0.58 -0.75 4.34 3.83 3gz8B1 ALA 14 HB3 -0.97 -0.00 0.08 -0.04 1.41 0.48 3gz8B1 PHE 15 H -0.13 0.60 -0.26 -0.55 8.34 7.99 3gz8B1 PHE 15 HA -0.03 0.10 0.90 -0.75 4.62 4.83 3gz8B1 PHE 15 HB2 -0.02 0.05 0.00 -0.04 3.15 3.14 3gz8B1 PHE 15 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 3gz8B1 PHE 15 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 3gz8B1 PHE 15 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.21 3gz8B1 PHE 15 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 3gz8B1 LYS 16 H 0.10 0.08 0.13 -0.55 8.42 8.18 3gz8B1 LYS 16 HA 0.03 0.07 0.60 -0.75 4.32 4.26 3gz8B1 LYS 16 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 3gz8B1 LYS 16 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 3gz8B1 LYS 16 HG2 0.02 0.19 -0.03 -0.04 1.46 1.59 3gz8B1 LYS 16 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 3gz8B1 LYS 16 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 3gz8B1 LYS 16 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 3gz8B1 LYS 16 HE2 0.04 0.00 0.04 -0.04 2.99 3.03 3gz8B1 LYS 16 HE3 0.05 -0.05 0.03 -0.04 2.99 2.98 3gz8B1 ALA 17 H 0.03 0.13 0.21 -0.55 8.40 8.22 3gz8B1 ALA 17 HA 0.01 0.16 0.91 -0.75 4.34 4.66 3gz8B1 ALA 17 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3gz8B1 GLN 18 H 0.02 0.12 0.12 -0.55 8.47 8.18 3gz8B1 GLN 18 HA 0.10 0.19 0.76 -0.75 4.36 4.66 3gz8B1 GLN 18 HB2 0.03 -0.03 -0.05 -0.04 2.15 2.06 3gz8B1 GLN 18 HB3 0.22 0.08 -0.11 -0.04 2.02 2.17 3gz8B1 GLN 18 HG2 -0.47 -0.04 -0.15 -0.04 2.40 1.70 3gz8B1 GLN 18 HG3 -0.15 0.02 -0.17 -0.04 2.39 2.06 3gz8B1 GLN 18 HE21 -0.15 0.19 -0.17 -0.04 6.97 6.81 3gz8B1 GLN 18 HE22 -0.21 -0.01 -0.28 -0.04 7.69 7.15 3gz8B1 LEU 19 H 0.19 0.52 0.21 -0.55 8.37 8.75 3gz8B1 LEU 19 HA 0.19 0.08 0.69 -0.75 4.35 4.56 3gz8B1 LEU 19 HB2 0.17 -0.03 0.06 -0.04 1.64 1.79 3gz8B1 LEU 19 HB3 0.28 -0.03 -0.05 -0.04 1.64 1.80 3gz8B1 LEU 19 HG 0.16 0.11 -0.11 -0.04 1.64 1.76 3gz8B1 LEU 19 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.93 3gz8B1 LEU 19 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 3gz8B1 LEU 20 H 0.23 0.23 0.21 -0.55 8.37 8.49 3gz8B1 LEU 20 HA 0.06 0.31 1.02 -0.75 4.35 4.99 3gz8B1 LEU 20 HB2 0.09 0.05 -0.17 -0.04 1.64 1.57 3gz8B1 LEU 20 HB3 0.11 -0.03 0.14 -0.04 1.64 1.82 3gz8B1 LEU 20 HG 0.06 -0.08 -0.14 -0.04 1.64 1.44 3gz8B1 LEU 20 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3gz8B1 LEU 20 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 3gz8B1 THR 21 H -0.04 0.54 0.44 -0.55 8.28 8.66 3gz8B1 THR 21 HA -0.21 0.20 0.98 -0.75 4.39 4.61 3gz8B1 THR 21 HB -0.36 0.05 0.12 -0.04 4.32 4.10 3gz8B1 THR 21 HG23 -0.83 -0.03 -0.34 -0.04 1.22 -0.03 3gz8B1 VAL 22 H -0.13 0.59 0.39 -0.55 8.24 8.54 3gz8B1 VAL 22 HA 0.01 0.12 1.00 -0.75 4.13 4.51 3gz8B1 VAL 22 HB 0.02 0.09 0.19 -0.04 2.12 2.39 3gz8B1 VAL 22 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.90 3gz8B1 VAL 22 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 3gz8B1 ASP 23 H 0.04 0.61 0.37 -0.55 8.40 8.87 3gz8B1 ASP 23 HA -0.12 0.18 0.55 -0.75 4.63 4.48 3gz8B1 ASP 23 HB2 -0.09 -0.09 -0.15 -0.04 2.71 2.34 3gz8B1 ASP 23 HB3 -0.22 0.04 -0.09 -0.04 2.70 2.39 3gz8B1 ALA 24 H -0.14 0.46 0.19 -0.55 8.40 8.36 3gz8B1 ALA 24 HA -0.03 0.19 0.92 -0.75 4.34 4.67 3gz8B1 ALA 24 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 3gz8B1 VAL 25 H -0.11 0.80 0.34 -0.55 8.24 8.71 3gz8B1 VAL 25 HA -0.26 0.16 0.90 -0.75 4.13 4.17 3gz8B1 VAL 25 HB -0.25 -0.02 0.23 -0.04 2.12 2.05 3gz8B1 VAL 25 HG13 -0.66 0.01 -0.07 -0.04 0.97 0.20 3gz8B1 VAL 25 HG23 -0.13 0.02 -0.17 -0.04 0.95 0.63 3gz8B1 LEU 26 H -0.23 0.25 0.12 -0.55 8.37 7.96 3gz8B1 LEU 26 HA -0.09 0.20 1.08 -0.75 4.35 4.79 3gz8B1 LEU 26 HB2 -0.14 -0.07 0.13 -0.04 1.64 1.52 3gz8B1 LEU 26 HB3 0.17 0.10 0.01 -0.04 1.64 1.88 3gz8B1 LEU 26 HG -0.13 -0.03 -0.15 -0.04 1.64 1.29 3gz8B1 LEU 26 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.74 3gz8B1 LEU 26 HD23 -0.09 0.00 -0.17 -0.04 0.89 0.60 3gz8B1 PHE 27 H 0.18 0.82 0.50 -0.55 8.34 9.29 3gz8B1 PHE 27 HA 0.31 0.35 1.12 -0.75 4.62 5.64 3gz8B1 PHE 27 HB2 0.13 -0.05 0.14 -0.04 3.15 3.33 3gz8B1 PHE 27 HB3 0.15 -0.01 0.07 -0.04 3.06 3.23 3gz8B1 PHE 27 HD2 0.12 0.07 -0.15 -0.04 7.28 7.28 3gz8B1 PHE 27 HE2 0.07 -0.01 -0.27 -0.04 7.38 7.12 3gz8B1 PHE 27 HZ 0.05 0.13 -0.07 -0.04 7.32 7.38 3gz8B1 THR 28 H 0.34 0.57 0.42 -0.55 8.28 9.05 3gz8B1 THR 28 HA 0.07 0.26 0.70 -0.75 4.39 4.66 3gz8B1 THR 28 HB -0.82 0.04 -0.20 -0.04 4.32 3.30 3gz8B1 THR 28 HG23 -0.57 -0.03 -0.26 -0.04 1.22 0.32 3gz8B1 TYR 29 H 0.13 0.24 0.15 -0.55 8.29 8.26 3gz8B1 TYR 29 HA 0.02 0.31 0.84 -0.75 4.56 4.98 3gz8B1 TYR 29 HB2 0.01 0.02 -0.02 -0.04 3.06 3.02 3gz8B1 TYR 29 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.01 3gz8B1 TYR 29 HD2 -0.02 0.00 -0.20 -0.04 7.15 6.90 3gz8B1 TYR 29 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.64 3gz8B1 HIS 30 H -0.41 0.53 0.11 -0.55 8.41 8.09 3gz8B1 HIS 30 HA -0.21 0.06 0.79 -0.75 4.63 4.52 3gz8B1 HIS 30 HB2 -0.20 0.02 -0.32 -0.04 3.26 2.72 3gz8B1 HIS 30 HB3 -0.19 0.07 -0.11 -0.04 3.20 2.92 3gz8B1 HIS 30 HD2 -0.53 -0.01 0.03 -0.04 6.97 6.41 3gz8B1 HIS 30 HE1 -0.30 0.02 -0.06 -0.04 7.75 7.38 3gz8B1 ASP 31 H -0.57 0.17 0.14 -0.55 8.40 7.60 3gz8B1 ASP 31 HA -0.32 0.04 0.34 -0.75 4.63 3.94 3gz8B1 ASP 31 HB2 -0.52 -0.03 -0.07 -0.04 2.71 2.05 3gz8B1 ASP 31 HB3 -0.20 0.17 0.16 -0.04 2.70 2.79 3gz8B1 GLN 32 H -0.39 0.02 -0.21 -0.55 8.47 7.34 3gz8B1 GLN 32 HA -0.48 -0.02 0.18 -0.75 4.36 3.29 3gz8B1 GLN 32 HB2 -0.10 0.16 -0.10 -0.04 2.15 2.07 3gz8B1 GLN 32 HB3 -0.00 0.00 0.17 -0.04 2.02 2.15 3gz8B1 GLN 32 HG2 -0.08 -0.10 -0.15 -0.04 2.40 2.03 3gz8B1 GLN 32 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.31 3gz8B1 GLN 32 HE21 0.12 0.01 -0.01 -0.04 6.97 7.05 3gz8B1 GLN 32 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 3gz8B1 GLN 33 H -0.66 0.14 -0.41 -0.55 8.47 7.00 3gz8B1 GLN 33 HA -0.12 0.14 0.93 -0.75 4.36 4.56 3gz8B1 GLN 33 HB2 -0.11 0.15 -0.02 -0.04 2.15 2.12 3gz8B1 GLN 33 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.89 3gz8B1 GLN 33 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.24 3gz8B1 GLN 33 HG3 -0.12 0.19 -0.27 -0.04 2.39 2.15 3gz8B1 GLN 33 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3gz8B1 GLN 33 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.62 3gz8B1 LEU 34 H 0.07 0.12 0.18 -0.55 8.37 8.19 3gz8B1 LEU 34 HA 0.15 0.22 0.86 -0.75 4.35 4.83 3gz8B1 LEU 34 HB2 0.10 -0.00 0.15 -0.04 1.64 1.85 3gz8B1 LEU 34 HB3 0.05 -0.10 0.16 -0.04 1.64 1.71 3gz8B1 LEU 34 HG 0.04 0.06 -0.08 -0.04 1.64 1.61 3gz8B1 LEU 34 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.92 3gz8B1 LEU 34 HD23 -0.44 -0.00 -0.03 -0.04 0.89 0.38 3gz8B1 LYS 35 H 0.20 0.67 0.41 -0.55 8.42 9.14 3gz8B1 LYS 35 HA 0.25 0.21 0.83 -0.75 4.32 4.85 3gz8B1 LYS 35 HB2 0.29 -0.07 -0.17 -0.04 1.87 1.87 3gz8B1 LYS 35 HB3 0.35 -0.01 -0.49 -0.04 1.79 1.60 3gz8B1 LYS 35 HG2 0.10 -0.05 -0.40 -0.04 1.46 1.07 3gz8B1 LYS 35 HG3 0.06 0.09 -0.27 -0.04 1.46 1.30 3gz8B1 LYS 35 HD2 0.15 -0.07 -0.22 -0.04 1.69 1.51 3gz8B1 LYS 35 HD3 0.11 0.13 -0.28 -0.04 1.68 1.59 3gz8B1 LYS 35 HE2 0.24 -0.02 -0.12 -0.04 2.99 3.05 3gz8B1 LYS 35 HE3 0.19 -0.04 -0.09 -0.04 2.99 3.01 3gz8B1 VAL 36 H 0.36 0.62 0.25 -0.55 8.24 8.92 3gz8B1 VAL 36 HA 0.34 0.38 1.10 -0.75 4.13 5.19 3gz8B1 VAL 36 HB 0.37 -0.04 -0.09 -0.04 2.12 2.32 3gz8B1 VAL 36 HG13 0.17 0.01 -0.05 -0.04 0.97 1.05 3gz8B1 VAL 36 HG23 -0.13 0.03 -0.06 -0.04 0.95 0.74 3gz8B1 LEU 37 H -0.17 0.47 0.30 -0.55 8.37 8.43 3gz8B1 LEU 37 HA -0.56 0.11 0.70 -0.75 4.35 3.85 3gz8B1 LEU 37 HB2 -1.96 -0.01 0.06 -0.04 1.64 -0.30 3gz8B1 LEU 37 HB3 -0.55 -0.07 0.24 -0.04 1.64 1.22 3gz8B1 LEU 37 HG -0.46 0.06 -0.21 -0.04 1.64 0.99 3gz8B1 LEU 37 HD13 -1.40 0.01 -0.14 -0.04 0.93 -0.63 3gz8B1 LEU 37 HD23 -0.45 -0.01 -0.06 -0.04 0.89 0.32 3gz8B1 LEU 38 H 0.08 0.71 0.51 -0.55 8.37 9.13 3gz8B1 LEU 38 HA 0.05 0.25 1.08 -0.75 4.35 4.98 3gz8B1 LEU 38 HB2 0.35 -0.04 0.04 -0.04 1.64 1.95 3gz8B1 LEU 38 HB3 0.34 -0.00 0.08 -0.04 1.64 2.02 3gz8B1 LEU 38 HG 0.08 0.03 -0.27 -0.04 1.64 1.44 3gz8B1 LEU 38 HD13 -0.52 -0.02 -0.11 -0.04 0.93 0.23 3gz8B1 LEU 38 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.59 3gz8B1 VAL 39 H 0.18 0.75 0.39 -0.55 8.24 9.01 3gz8B1 VAL 39 HA 0.20 0.23 1.08 -0.75 4.13 4.88 3gz8B1 VAL 39 HB -0.04 0.03 0.09 -0.04 2.12 2.16 3gz8B1 VAL 39 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 3gz8B1 VAL 39 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 3gz8B1 GLN 40 H -0.41 0.52 0.25 -0.55 8.47 8.28 3gz8B1 GLN 40 HA -0.84 0.21 0.72 -0.75 4.36 3.69 3gz8B1 GLN 40 HB2 -2.50 -0.01 -0.05 -0.04 2.15 -0.45 3gz8B1 GLN 40 HB3 -0.71 -0.17 0.12 -0.04 2.02 1.22 3gz8B1 GLN 40 HG2 -0.45 0.01 -0.24 -0.04 2.40 1.68 3gz8B1 GLN 40 HG3 -0.88 0.11 -0.29 -0.04 2.39 1.29 3gz8B1 GLN 40 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 3gz8B1 GLN 40 HE22 -0.24 0.40 0.04 -0.04 7.69 7.85 3gz8B1 ARG 41 H -0.24 0.71 0.24 -0.55 8.46 8.61 3gz8B1 ARG 41 HA -0.09 0.09 0.47 -0.75 4.34 4.06 3gz8B1 ARG 41 HB2 -0.07 0.06 0.28 -0.04 1.90 2.13 3gz8B1 ARG 41 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.83 3gz8B1 ARG 41 HG2 0.06 -0.04 0.02 -0.04 1.67 1.66 3gz8B1 ARG 41 HG3 -0.02 0.05 0.06 -0.04 1.67 1.72 3gz8B1 ARG 41 HD2 0.13 -0.18 -0.03 -0.04 3.22 3.10 3gz8B1 ARG 41 HD3 0.01 0.13 0.06 -0.04 3.22 3.38 3gz8B1 SER 42 H -0.07 0.62 0.22 -0.55 8.46 8.69 3gz8B1 SER 42 HA -0.11 0.17 0.95 -0.75 4.49 4.74 3gz8B1 SER 42 HB2 -0.07 -0.04 0.15 -0.04 3.95 3.95 3gz8B1 SER 42 HB3 -0.09 -0.02 -0.10 -0.04 3.93 3.68 3gz8B1 ASN 43 H -0.04 0.15 0.03 -0.55 8.53 8.13 3gz8B1 ASN 43 HA -0.08 0.16 0.90 -0.75 4.76 4.98 3gz8B1 ASN 43 HB2 0.06 0.00 0.09 -0.04 2.88 2.99 3gz8B1 ASN 43 HB3 0.06 0.08 0.13 -0.04 2.79 3.02 3gz8B1 ASN 43 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.95 3gz8B1 ASN 43 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 3gz8B1 HIS 44 H 0.00 0.09 0.11 -0.55 8.41 8.07 3gz8B1 HIS 44 HA -0.03 -0.05 0.53 -0.75 4.63 4.33 3gz8B1 HIS 44 HB2 -0.01 0.02 0.10 -0.04 3.26 3.33 3gz8B1 HIS 44 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.19 3gz8B1 HIS 44 HD2 -0.08 -0.09 0.04 -0.04 6.97 6.80 3gz8B1 HIS 44 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.70 3gz8B1 PRO 45 HA 0.02 0.02 0.37 -0.51 4.44 4.34 3gz8B1 PRO 45 HB2 -0.77 0.00 0.11 -0.04 2.28 1.58 3gz8B1 PRO 45 HB3 -0.19 0.05 0.12 -0.04 2.02 1.95 3gz8B1 PRO 45 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 3gz8B1 PRO 45 HG3 0.06 -0.07 0.07 -0.04 2.03 2.05 3gz8B1 PRO 45 HD2 0.33 0.16 0.46 -0.04 3.68 4.58 3gz8B1 PRO 45 HD3 0.15 0.07 -0.10 -0.04 3.65 3.73 3gz8B1 PHE 46 H -0.47 0.11 0.14 -0.55 8.34 7.57 3gz8B1 PHE 46 HA -0.13 0.06 0.32 -0.75 4.62 4.12 3gz8B1 PHE 46 HB2 -0.34 0.22 0.11 -0.04 3.15 3.10 3gz8B1 PHE 46 HB3 -0.23 0.02 0.15 -0.04 3.06 2.96 3gz8B1 PHE 46 HD2 -0.81 0.13 -0.09 -0.04 7.28 6.47 3gz8B1 PHE 46 HE2 -0.54 0.07 0.07 -0.04 7.38 6.94 3gz8B1 PHE 46 HZ -0.20 0.09 0.08 -0.04 7.32 7.25 3gz8B1 LEU 47 H -0.06 -0.09 -0.19 -0.55 8.37 7.49 3gz8B1 LEU 47 HA -0.11 0.21 0.35 -0.75 4.35 4.05 3gz8B1 LEU 47 HB2 -0.44 -0.11 -0.22 -0.04 1.64 0.83 3gz8B1 LEU 47 HB3 -0.20 -0.04 -0.07 -0.04 1.64 1.30 3gz8B1 LEU 47 HG -0.22 0.01 -0.47 -0.04 1.64 0.91 3gz8B1 LEU 47 HD13 -0.58 -0.02 -0.20 -0.04 0.93 0.09 3gz8B1 LEU 47 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.55 3gz8B1 GLY 48 H -0.13 0.62 0.22 -0.55 8.43 8.59 3gz8B1 GLY 48 HA2 -0.15 0.03 0.34 -0.51 4.01 3.72 3gz8B1 GLY 48 HA3 -0.08 0.05 0.55 -0.51 4.01 4.02 3gz8B1 LEU 49 H -0.07 0.35 -0.41 -0.55 8.37 7.69 3gz8B1 LEU 49 HA -0.03 0.15 0.82 -0.75 4.35 4.53 3gz8B1 LEU 49 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 3gz8B1 LEU 49 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 3gz8B1 LEU 49 HG 0.04 -0.02 -0.22 -0.04 1.64 1.40 3gz8B1 LEU 49 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 3gz8B1 LEU 49 HD23 0.03 0.02 -0.13 -0.04 0.89 0.76 3gz8B1 TRP 50 H 0.20 0.20 0.24 -0.55 7.97 8.06 3gz8B1 TRP 50 HA -0.05 0.29 0.89 -0.75 4.62 4.99 3gz8B1 TRP 50 HB2 -0.30 0.01 0.11 -0.04 3.23 3.01 3gz8B1 TRP 50 HB3 -0.25 -0.00 0.01 -0.04 3.23 2.94 3gz8B1 TRP 50 HD1 -0.16 0.03 0.06 -0.04 7.22 7.11 3gz8B1 TRP 50 HE1 0.12 0.02 -0.04 -0.04 10.20 10.25 3gz8B1 TRP 50 HE3 0.10 0.01 -0.51 -0.04 7.59 7.15 3gz8B1 TRP 50 HZ2 0.31 0.02 -0.09 -0.04 7.44 7.63 3gz8B1 TRP 50 HZ3 0.25 0.05 -0.40 -0.04 7.13 6.99 3gz8B1 TRP 50 HH2 0.21 0.01 -0.24 -0.04 7.19 7.13 3gz8B1 GLY 51 H 0.18 0.76 0.47 -0.55 8.43 9.29 3gz8B1 GLY 51 HA2 0.20 -0.00 0.54 -0.51 4.01 4.24 3gz8B1 GLY 51 HA3 0.26 0.03 0.44 -0.51 4.01 4.23 3gz8B1 LEU 52 H -0.00 0.02 0.15 -0.55 8.37 8.00 3gz8B1 LEU 52 HA -0.12 0.27 0.72 -0.75 4.35 4.48 3gz8B1 LEU 52 HB2 -0.87 -0.12 0.05 -0.04 1.64 0.65 3gz8B1 LEU 52 HB3 -0.30 0.15 0.08 -0.04 1.64 1.53 3gz8B1 LEU 52 HG -0.23 -0.12 -0.00 -0.04 1.64 1.24 3gz8B1 LEU 52 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.40 3gz8B1 LEU 52 HD23 -0.17 0.11 0.07 -0.04 0.89 0.86 3gz8B1 PRO 53 HA -0.05 0.12 0.79 -0.51 4.44 4.79 3gz8B1 PRO 53 HB2 -0.09 0.01 -0.09 -0.04 2.28 2.07 3gz8B1 PRO 53 HB3 -0.08 0.06 0.01 -0.04 2.02 1.96 3gz8B1 PRO 53 HG2 -0.14 -0.03 0.15 -0.04 2.03 1.96 3gz8B1 PRO 53 HG3 -0.16 0.05 0.02 -0.04 2.03 1.90 3gz8B1 PRO 53 HD2 -0.16 0.32 0.42 -0.04 3.68 4.22 3gz8B1 PRO 53 HD3 -0.12 0.27 0.28 -0.04 3.65 4.04 3gz8B1 GLY 54 H -0.05 0.30 0.17 -0.55 8.43 8.31 3gz8B1 GLY 54 HA2 -0.10 0.04 0.46 -0.51 4.01 3.90 3gz8B1 GLY 54 HA3 -0.11 0.11 0.35 -0.51 4.01 3.85 3gz8B1 GLY 55 H -0.17 0.40 0.32 -0.55 8.43 8.44 3gz8B1 GLY 55 HA2 -0.24 0.04 0.31 -0.51 4.01 3.61 3gz8B1 GLY 55 HA3 -0.05 0.17 0.79 -0.51 4.01 4.42 3gz8B1 PHE 56 H 0.19 0.16 0.18 -0.55 8.34 8.32 3gz8B1 PHE 56 HA 0.00 0.20 0.62 -0.75 4.62 4.68 3gz8B1 PHE 56 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 3gz8B1 PHE 56 HB3 0.01 0.09 0.13 -0.04 3.06 3.24 3gz8B1 PHE 56 HD2 0.01 0.04 0.11 -0.04 7.28 7.41 3gz8B1 PHE 56 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 3gz8B1 PHE 56 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 3gz8B1 ILE 57 H 0.15 0.20 0.18 -0.55 8.25 8.23 3gz8B1 ILE 57 HA 0.05 0.04 0.54 -0.75 4.18 4.05 3gz8B1 ILE 57 HB 0.08 0.03 0.08 -0.04 1.89 2.03 3gz8B1 ILE 57 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.37 3gz8B1 ILE 57 HG13 0.05 0.00 -0.02 -0.04 1.21 1.19 3gz8B1 ILE 57 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 3gz8B1 ILE 57 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 3gz8B1 ASP 58 H 0.03 0.17 0.13 -0.55 8.40 8.18 3gz8B1 ASP 58 HA 0.03 0.22 0.86 -0.75 4.63 4.99 3gz8B1 ASP 58 HB2 0.03 0.14 0.06 -0.04 2.71 2.91 3gz8B1 ASP 58 HB3 0.02 -0.08 0.22 -0.04 2.70 2.82 3gz8B1 GLU 59 H 0.02 0.27 -0.01 -0.55 8.60 8.34 3gz8B1 GLU 59 HA 0.02 0.17 0.25 -0.75 4.29 3.98 3gz8B1 GLU 59 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 3gz8B1 GLU 59 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 3gz8B1 GLU 59 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.24 3gz8B1 GLU 59 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 3gz8B1 THR 60 H 0.01 -0.08 -0.67 -0.55 8.28 6.99 3gz8B1 THR 60 HA 0.01 0.11 0.28 -0.75 4.39 4.04 3gz8B1 THR 60 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 3gz8B1 THR 60 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3gz8B1 CYS 61 H 0.01 0.05 -0.06 -0.55 8.50 7.95 3gz8B1 CYS 61 HA 0.00 0.28 0.96 -0.75 4.58 5.07 3gz8B1 CYS 61 HB2 -0.00 -0.00 0.03 -0.04 2.97 2.96 3gz8B1 CYS 61 HB3 0.00 0.04 -0.02 -0.04 2.97 2.94 3gz8B1 ASP 62 H 0.01 0.50 0.05 -0.55 8.40 8.40 3gz8B1 ASP 62 HA -0.00 0.04 0.67 -0.75 4.63 4.58 3gz8B1 ASP 62 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 3gz8B1 ASP 62 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.58 3gz8B1 GLU 63 H -0.00 0.15 0.16 -0.55 8.60 8.37 3gz8B1 GLU 63 HA 0.01 0.23 0.66 -0.75 4.29 4.43 3gz8B1 GLU 63 HB2 0.00 -0.06 0.08 -0.04 2.09 2.08 3gz8B1 GLU 63 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 3gz8B1 GLU 63 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 3gz8B1 GLU 63 HG3 0.00 0.06 -0.13 -0.04 2.34 2.23 3gz8B1 SER 64 H -0.00 0.07 -0.01 -0.55 8.46 7.97 3gz8B1 SER 64 HA 0.02 0.26 0.68 -0.75 4.49 4.69 3gz8B1 SER 64 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 3gz8B1 SER 64 HB3 0.01 0.20 -0.27 -0.04 3.93 3.84 3gz8B1 LEU 65 H 0.04 0.26 0.11 -0.55 8.37 8.23 3gz8B1 LEU 65 HA 0.01 0.09 0.45 -0.75 4.35 4.15 3gz8B1 LEU 65 HB2 0.15 -0.01 0.10 -0.04 1.64 1.83 3gz8B1 LEU 65 HB3 0.18 0.07 -0.01 -0.04 1.64 1.83 3gz8B1 LEU 65 HG 0.06 -0.01 0.04 -0.04 1.64 1.69 3gz8B1 LEU 65 HD13 0.09 0.02 -0.01 -0.04 0.93 0.99 3gz8B1 LEU 65 HD23 0.06 0.01 -0.05 -0.04 0.89 0.88 3gz8B1 GLU 66 H 0.00 0.11 -0.14 -0.55 8.60 8.03 3gz8B1 GLU 66 HA -0.38 0.11 0.35 -0.75 4.29 3.62 3gz8B1 GLU 66 HB2 0.01 0.04 0.05 -0.04 2.09 2.14 3gz8B1 GLU 66 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 3gz8B1 GLU 66 HG2 -0.06 0.03 -0.23 -0.04 2.34 2.04 3gz8B1 GLU 66 HG3 -0.12 0.01 -0.04 -0.04 2.34 2.15 3gz8B1 GLN 67 H -0.04 0.01 -0.32 -0.55 8.47 7.56 3gz8B1 GLN 67 HA -0.05 0.11 0.38 -0.75 4.36 4.04 3gz8B1 GLN 67 HB2 -0.02 -0.14 0.20 -0.04 2.15 2.15 3gz8B1 GLN 67 HB3 -0.02 0.10 0.04 -0.04 2.02 2.09 3gz8B1 GLN 67 HG2 -0.02 0.10 0.03 -0.04 2.40 2.47 3gz8B1 GLN 67 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 3gz8B1 GLN 67 HE21 -0.00 0.08 0.04 -0.04 6.97 7.05 3gz8B1 GLN 67 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 3gz8B1 THR 68 H -0.05 0.49 -0.09 -0.55 8.28 8.08 3gz8B1 THR 68 HA -0.03 -0.01 0.42 -0.75 4.39 4.01 3gz8B1 THR 68 HB -0.05 0.13 0.14 -0.04 4.32 4.50 3gz8B1 THR 68 HG23 -0.02 -0.00 -0.28 -0.04 1.22 0.88 3gz8B1 VAL 69 H -0.19 0.62 -0.11 -0.55 8.24 8.01 3gz8B1 VAL 69 HA -0.13 -0.01 0.27 -0.75 4.13 3.51 3gz8B1 VAL 69 HB -0.38 -0.02 0.04 -0.04 2.12 1.72 3gz8B1 VAL 69 HG13 -0.63 0.04 -0.05 -0.04 0.97 0.28 3gz8B1 VAL 69 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.57 3gz8B1 LEU 70 H -0.16 0.55 -0.15 -0.55 8.37 8.07 3gz8B1 LEU 70 HA -0.10 0.06 0.45 -0.75 4.35 4.02 3gz8B1 LEU 70 HB2 -0.07 0.03 0.13 -0.04 1.64 1.69 3gz8B1 LEU 70 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.52 3gz8B1 LEU 70 HG -0.13 0.08 0.00 -0.04 1.64 1.54 3gz8B1 LEU 70 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 3gz8B1 LEU 70 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 3gz8B1 ARG 71 H -0.06 0.58 -0.13 -0.55 8.46 8.30 3gz8B1 ARG 71 HA -0.03 0.03 0.47 -0.75 4.34 4.04 3gz8B1 ARG 71 HB2 -0.03 0.00 0.08 -0.04 1.90 1.91 3gz8B1 ARG 71 HB3 -0.03 0.10 0.15 -0.04 1.80 1.98 3gz8B1 ARG 71 HG2 -0.01 -0.00 -0.23 -0.04 1.67 1.38 3gz8B1 ARG 71 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 3gz8B1 ARG 71 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 3gz8B1 ARG 71 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 3gz8B1 LYS 72 H -0.06 0.61 -0.12 -0.55 8.42 8.30 3gz8B1 LYS 72 HA -0.03 -0.02 0.30 -0.75 4.32 3.82 3gz8B1 LYS 72 HB2 -0.07 0.08 -0.10 -0.04 1.87 1.74 3gz8B1 LYS 72 HB3 -0.05 0.03 -0.24 -0.04 1.79 1.48 3gz8B1 LYS 72 HG2 -0.05 0.14 -0.21 -0.04 1.46 1.30 3gz8B1 LYS 72 HG3 -0.05 -0.13 -0.54 -0.04 1.46 0.70 3gz8B1 LYS 72 HD2 -0.01 -0.06 -0.15 -0.04 1.69 1.44 3gz8B1 LYS 72 HD3 0.01 0.06 -0.10 -0.04 1.68 1.61 3gz8B1 LYS 72 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 3gz8B1 LYS 72 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 3gz8B1 LEU 73 H -0.08 0.49 -0.37 -0.55 8.37 7.87 3gz8B1 LEU 73 HA -0.08 -0.03 0.40 -0.75 4.35 3.89 3gz8B1 LEU 73 HB2 -0.08 0.14 0.14 -0.04 1.64 1.80 3gz8B1 LEU 73 HB3 -0.08 0.12 -0.07 -0.04 1.64 1.57 3gz8B1 LEU 73 HG -0.11 0.02 -0.05 -0.04 1.64 1.46 3gz8B1 LEU 73 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 3gz8B1 LEU 73 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.64 3gz8B1 ALA 74 H -0.05 0.58 -0.04 -0.55 8.40 8.35 3gz8B1 ALA 74 HA -0.03 0.01 0.40 -0.75 4.34 3.97 3gz8B1 ALA 74 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 3gz8B1 GLU 75 H -0.03 0.70 -0.10 -0.55 8.60 8.63 3gz8B1 GLU 75 HA -0.01 0.07 0.23 -0.75 4.29 3.83 3gz8B1 GLU 75 HB2 -0.02 0.06 0.08 -0.04 2.09 2.18 3gz8B1 GLU 75 HB3 -0.01 -0.09 -0.07 -0.04 1.99 1.78 3gz8B1 GLU 75 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3gz8B1 GLU 75 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 3gz8B1 LYS 76 H -0.04 0.61 -0.14 -0.55 8.42 8.29 3gz8B1 LYS 76 HA -0.03 -0.02 0.39 -0.75 4.32 3.90 3gz8B1 LYS 76 HB2 -0.05 0.07 0.07 -0.04 1.87 1.92 3gz8B1 LYS 76 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 3gz8B1 LYS 76 HG2 -0.02 -0.12 -0.09 -0.04 1.46 1.19 3gz8B1 LYS 76 HG3 -0.03 0.20 0.08 -0.04 1.46 1.67 3gz8B1 LYS 76 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.62 3gz8B1 LYS 76 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 3gz8B1 LYS 76 HE2 0.01 -0.12 -0.04 -0.04 2.99 2.80 3gz8B1 LYS 76 HE3 0.00 0.02 0.07 -0.04 2.99 3.04 3gz8B1 THR 77 H -0.04 0.16 -0.41 -0.55 8.28 7.44 3gz8B1 THR 77 HA -0.07 0.05 0.55 -0.75 4.39 4.16 3gz8B1 THR 77 HB -0.09 0.43 0.15 -0.04 4.32 4.77 3gz8B1 THR 77 HG23 -0.13 -0.27 -0.11 -0.04 1.22 0.67 3gz8B1 ALA 78 H -0.03 0.39 0.18 -0.55 8.40 8.39 3gz8B1 ALA 78 HA -0.02 0.06 0.41 -0.75 4.34 4.03 3gz8B1 ALA 78 HB3 -0.00 -0.01 0.17 -0.04 1.41 1.53 3gz8B1 VAL 79 H -0.05 0.03 -0.66 -0.55 8.24 7.01 3gz8B1 VAL 79 HA 0.02 0.09 0.44 -0.75 4.13 3.92 3gz8B1 VAL 79 HB -0.08 -0.04 -0.08 -0.04 2.12 1.88 3gz8B1 VAL 79 HG13 0.09 -0.02 -0.26 -0.04 0.97 0.75 3gz8B1 VAL 79 HG23 -0.04 0.05 -0.19 -0.04 0.95 0.73 3gz8B1 VAL 80 H 0.02 0.19 -0.00 -0.55 8.24 7.90 3gz8B1 VAL 80 HA -0.01 0.18 0.75 -0.75 4.13 4.29 3gz8B1 VAL 80 HB 0.01 -0.04 0.13 -0.04 2.12 2.19 3gz8B1 VAL 80 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 3gz8B1 VAL 80 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.78 3gz8B1 PRO 81 HA 0.02 0.12 0.37 -0.51 4.44 4.44 3gz8B1 PRO 81 HB2 -0.14 0.21 -0.00 -0.04 2.28 2.31 3gz8B1 PRO 81 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.92 3gz8B1 PRO 81 HG2 -0.07 -0.02 -0.10 -0.04 2.03 1.80 3gz8B1 PRO 81 HG3 -0.08 -0.00 -0.08 -0.04 2.03 1.82 3gz8B1 PRO 81 HD2 -0.04 0.08 0.07 -0.04 3.68 3.75 3gz8B1 PRO 81 HD3 -0.04 0.16 -0.19 -0.04 3.65 3.54 3gz8B1 PRO 82 HA 0.08 0.09 0.40 -0.51 4.44 4.50 3gz8B1 PRO 82 HB2 0.18 -0.01 0.04 -0.04 2.28 2.45 3gz8B1 PRO 82 HB3 0.10 0.02 0.14 -0.04 2.02 2.24 3gz8B1 PRO 82 HG2 0.31 0.03 0.09 -0.04 2.03 2.42 3gz8B1 PRO 82 HG3 0.14 -0.00 0.12 -0.04 2.03 2.25 3gz8B1 PRO 82 HD2 0.04 0.07 0.21 -0.04 3.68 3.97 3gz8B1 PRO 82 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 3gz8B1 TYR 83 H -0.04 0.25 -0.23 -0.55 8.29 7.73 3gz8B1 TYR 83 HA 0.03 0.10 0.35 -0.75 4.56 4.28 3gz8B1 TYR 83 HB2 0.04 -0.03 0.10 -0.04 3.06 3.12 3gz8B1 TYR 83 HB3 0.03 0.11 -0.17 -0.04 2.98 2.91 3gz8B1 TYR 83 HD2 0.05 -0.03 -0.19 -0.04 7.15 6.93 3gz8B1 TYR 83 HE2 0.06 0.10 0.02 -0.04 6.85 6.99 3gz8B1 ILE 84 H 0.15 0.25 0.13 -0.55 8.25 8.22 3gz8B1 ILE 84 HA -0.17 0.20 0.73 -0.75 4.18 4.19 3gz8B1 ILE 84 HB -0.07 0.05 -0.37 -0.04 1.89 1.46 3gz8B1 ILE 84 HG12 -0.13 -0.05 -0.12 -0.04 1.49 1.14 3gz8B1 ILE 84 HG13 0.10 -0.00 -0.00 -0.04 1.21 1.26 3gz8B1 ILE 84 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 3gz8B1 ILE 84 HD13 -0.12 0.03 -0.10 -0.04 0.88 0.65 3gz8B1 GLU 85 H 0.07 0.62 0.33 -0.55 8.60 9.07 3gz8B1 GLU 85 HA 0.14 0.14 0.98 -0.75 4.29 4.80 3gz8B1 GLU 85 HB2 0.10 0.05 0.05 -0.04 2.09 2.24 3gz8B1 GLU 85 HB3 0.08 0.11 0.03 -0.04 1.99 2.16 3gz8B1 GLU 85 HG2 0.17 0.01 -0.00 -0.04 2.34 2.47 3gz8B1 GLU 85 HG3 0.31 -0.07 -0.18 -0.04 2.34 2.36 3gz8B1 GLN 86 H -0.00 0.13 0.14 -0.55 8.47 8.19 3gz8B1 GLN 86 HA -0.69 0.08 0.73 -0.75 4.36 3.72 3gz8B1 GLN 86 HB2 -0.18 -0.04 0.12 -0.04 2.15 2.01 3gz8B1 GLN 86 HB3 -0.15 0.05 0.00 -0.04 2.02 1.88 3gz8B1 GLN 86 HG2 -0.35 0.04 -0.09 -0.04 2.40 1.96 3gz8B1 GLN 86 HG3 -0.98 -0.02 -0.03 -0.04 2.39 1.32 3gz8B1 GLN 86 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 3gz8B1 GLN 86 HE22 -0.10 0.05 -0.11 -0.04 7.69 7.48 3gz8B1 LEU 87 H -0.25 0.63 0.44 -0.55 8.37 8.65 3gz8B1 LEU 87 HA -0.03 0.15 0.68 -0.75 4.35 4.39 3gz8B1 LEU 87 HB2 -0.02 -0.01 -0.16 -0.04 1.64 1.40 3gz8B1 LEU 87 HB3 -0.07 0.02 -0.07 -0.04 1.64 1.48 3gz8B1 LEU 87 HG -0.02 -0.00 -0.36 -0.04 1.64 1.21 3gz8B1 LEU 87 HD13 0.04 0.01 -0.14 -0.04 0.93 0.79 3gz8B1 LEU 87 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 3gz8B1 CYS 88 H -0.12 0.38 0.32 -0.55 8.50 8.54 3gz8B1 CYS 88 HA -0.06 0.09 0.34 -0.75 4.58 4.19 3gz8B1 CYS 88 HB2 -0.02 -0.02 0.12 -0.04 2.97 3.01 3gz8B1 CYS 88 HB3 -0.03 0.24 -0.03 -0.04 2.97 3.11 3gz8B1 THR 89 H -0.03 0.26 0.20 -0.55 8.28 8.16 3gz8B1 THR 89 HA -0.03 0.28 1.18 -0.75 4.39 5.06 3gz8B1 THR 89 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3gz8B1 THR 89 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 3gz8B1 VAL 90 H -0.01 0.61 0.33 -0.55 8.24 8.62 3gz8B1 VAL 90 HA -0.01 0.19 0.98 -0.75 4.13 4.53 3gz8B1 VAL 90 HB -0.03 -0.06 0.09 -0.04 2.12 2.09 3gz8B1 VAL 90 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.82 3gz8B1 VAL 90 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 3gz8B1 GLY 91 H -0.02 0.25 0.13 -0.55 8.43 8.25 3gz8B1 GLY 91 HA2 -0.02 0.50 1.22 -0.51 4.01 5.21 3gz8B1 GLY 91 HA3 0.17 -0.01 0.33 -0.51 4.01 3.99 3gz8B1 ASN 92 H -0.53 0.57 0.41 -0.55 8.53 8.44 3gz8B1 ASN 92 HA -1.20 0.17 0.60 -0.75 4.76 3.58 3gz8B1 ASN 92 HB2 -0.34 -0.06 0.21 -0.04 2.88 2.65 3gz8B1 ASN 92 HB3 -0.26 0.21 -0.07 -0.04 2.79 2.62 3gz8B1 ASN 92 HD21 -0.10 0.02 -0.08 -0.04 7.03 6.83 3gz8B1 ASN 92 HD22 -0.12 0.10 -0.13 -0.04 7.74 7.55 3gz8B1 ASN 93 H -0.63 0.22 0.18 -0.55 8.53 7.75 3gz8B1 ASN 93 HA -0.64 0.13 0.67 -0.75 4.76 4.17 3gz8B1 ASN 93 HB2 -0.10 0.06 0.17 -0.04 2.88 2.97 3gz8B1 ASN 93 HB3 -0.47 0.01 0.09 -0.04 2.79 2.38 3gz8B1 ASN 93 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 3gz8B1 ASN 93 HD22 0.07 0.02 0.03 -0.04 7.74 7.82 3gz8B1 SER 94 H -0.26 -0.07 -0.28 -0.55 8.46 7.31 3gz8B1 SER 94 HA -0.06 0.32 0.88 -0.75 4.49 4.87 3gz8B1 SER 94 HB2 -0.04 0.06 -0.01 -0.04 3.95 3.92 3gz8B1 SER 94 HB3 -0.08 -0.01 -0.10 -0.04 3.93 3.70 3gz8B1 ARG 95 H -0.13 0.02 -0.06 -0.55 8.46 7.74 3gz8B1 ARG 95 HA 0.03 0.11 0.19 -0.75 4.34 3.92 3gz8B1 ARG 95 HB2 0.00 -0.05 0.03 -0.04 1.90 1.84 3gz8B1 ARG 95 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 3gz8B1 ARG 95 HG2 -0.14 -0.01 0.03 -0.04 1.67 1.51 3gz8B1 ARG 95 HG3 -0.05 0.07 -0.20 -0.04 1.67 1.44 3gz8B1 ARG 95 HD2 -0.08 -0.06 -0.16 -0.04 3.22 2.88 3gz8B1 ARG 95 HD3 -0.08 0.13 -0.19 -0.04 3.22 3.03 3gz8B1 ASP 96 H 0.02 0.22 -0.35 -0.55 8.40 7.74 3gz8B1 ASP 96 HA 0.37 0.12 0.85 -0.75 4.63 5.21 3gz8B1 ASP 96 HB2 -0.00 -0.03 -0.18 -0.04 2.71 2.46 3gz8B1 ASP 96 HB3 0.07 0.21 0.04 -0.04 2.70 2.97 3gz8B1 ALA 97 H 0.17 0.16 0.08 -0.55 8.40 8.26 3gz8B1 ALA 97 HA 0.04 0.15 0.27 -0.75 4.34 4.04 3gz8B1 ALA 97 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3gz8B1 ARG 98 H 0.13 -0.02 -0.36 -0.55 8.46 7.66 3gz8B1 ARG 98 HA 0.06 0.12 0.56 -0.75 4.34 4.32 3gz8B1 ARG 98 HB2 0.14 -0.02 -0.03 -0.04 1.90 1.96 3gz8B1 ARG 98 HB3 0.10 0.03 0.05 -0.04 1.80 1.94 3gz8B1 ARG 98 HG2 0.07 0.03 -0.01 -0.04 1.67 1.72 3gz8B1 ARG 98 HG3 0.11 -0.12 -0.03 -0.04 1.67 1.59 3gz8B1 ARG 98 HD2 0.13 0.01 -0.02 -0.04 3.22 3.30 3gz8B1 ARG 98 HD3 0.14 0.04 -0.06 -0.04 3.22 3.30 3gz8B1 GLY 99 H 0.09 0.47 -0.33 -0.55 8.43 8.10 3gz8B1 GLY 99 HA2 0.11 0.01 0.30 -0.51 4.01 3.91 3gz8B1 GLY 99 HA3 0.13 0.15 0.60 -0.51 4.01 4.37 3gz8B1 TRP 100 H 0.30 0.11 0.15 -0.55 7.97 7.99 3gz8B1 TRP 100 HA 0.03 0.05 0.50 -0.75 4.62 4.45 3gz8B1 TRP 100 HB2 0.03 0.02 0.16 -0.04 3.23 3.40 3gz8B1 TRP 100 HB3 0.03 -0.01 -0.00 -0.04 3.23 3.21 3gz8B1 TRP 100 HD1 0.02 0.03 0.01 -0.04 7.22 7.25 3gz8B1 TRP 100 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 3gz8B1 TRP 100 HE3 0.02 0.04 -0.37 -0.04 7.59 7.24 3gz8B1 TRP 100 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 3gz8B1 TRP 100 HZ3 0.01 0.00 -0.22 -0.04 7.13 6.88 3gz8B1 TRP 100 HH2 0.01 0.06 -0.16 -0.04 7.19 7.06 3gz8B1 SER 101 H -0.05 0.35 0.31 -0.55 8.46 8.52 3gz8B1 SER 101 HA 0.22 0.22 0.93 -0.75 4.49 5.10 3gz8B1 SER 101 HB2 0.07 0.13 -0.21 -0.04 3.95 3.90 3gz8B1 SER 101 HB3 -0.03 -0.08 0.09 -0.04 3.93 3.87 3gz8B1 VAL 102 H 0.14 0.77 0.33 -0.55 8.24 8.93 3gz8B1 VAL 102 HA 0.09 0.28 1.22 -0.75 4.13 4.97 3gz8B1 VAL 102 HB 0.12 0.02 0.19 -0.04 2.12 2.41 3gz8B1 VAL 102 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 3gz8B1 VAL 102 HG23 0.34 -0.02 -0.12 -0.04 0.95 1.10 3gz8B1 THR 103 H -0.01 0.71 0.34 -0.55 8.28 8.77 3gz8B1 THR 103 HA -0.04 0.30 0.92 -0.75 4.39 4.82 3gz8B1 THR 103 HB -0.10 -0.02 -0.13 -0.04 4.32 4.03 3gz8B1 THR 103 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.98 3gz8B1 VAL 104 H -0.00 0.54 0.29 -0.55 8.24 8.52 3gz8B1 VAL 104 HA -0.04 0.16 0.99 -0.75 4.13 4.49 3gz8B1 VAL 104 HB 0.12 -0.03 0.24 -0.04 2.12 2.42 3gz8B1 VAL 104 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.77 3gz8B1 VAL 104 HG23 0.03 0.01 -0.08 -0.04 0.95 0.88 3gz8B1 CYS 105 H -0.09 0.70 0.40 -0.55 8.50 8.96 3gz8B1 CYS 105 HA 0.03 0.22 0.83 -0.75 4.58 4.90 3gz8B1 CYS 105 HB2 -0.04 -0.07 -0.08 -0.04 2.97 2.74 3gz8B1 CYS 105 HB3 -0.06 -0.02 0.12 -0.04 2.97 2.97 3gz8B1 TYR 106 H 0.16 0.65 0.49 -0.55 8.29 9.04 3gz8B1 TYR 106 HA -0.03 0.10 1.12 -0.75 4.56 5.00 3gz8B1 TYR 106 HB2 -0.07 0.02 0.10 -0.04 3.06 3.07 3gz8B1 TYR 106 HB3 -0.06 0.03 0.07 -0.04 2.98 2.98 3gz8B1 TYR 106 HD2 -0.04 0.08 -0.28 -0.04 7.15 6.87 3gz8B1 TYR 106 HE2 -0.02 -0.01 -0.14 -0.04 6.85 6.64 3gz8B1 THR 107 H 0.09 0.71 0.42 -0.55 8.28 8.95 3gz8B1 THR 107 HA -0.06 0.25 0.90 -0.75 4.39 4.72 3gz8B1 THR 107 HB -0.01 -0.07 -0.27 -0.04 4.32 3.93 3gz8B1 THR 107 HG23 0.07 0.01 -0.21 -0.04 1.22 1.04 3gz8B1 ALA 108 H -0.05 0.54 0.39 -0.55 8.40 8.74 3gz8B1 ALA 108 HA -0.03 0.03 0.45 -0.75 4.34 4.04 3gz8B1 ALA 108 HB3 -0.48 0.02 0.02 -0.04 1.41 0.94 3gz8B1 LEU 109 H 0.26 0.18 0.13 -0.55 8.37 8.40 3gz8B1 LEU 109 HA 0.26 0.23 0.86 -0.75 4.35 4.95 3gz8B1 LEU 109 HB2 0.25 0.01 0.05 -0.04 1.64 1.91 3gz8B1 LEU 109 HB3 0.22 -0.00 0.13 -0.04 1.64 1.95 3gz8B1 LEU 109 HG 0.15 -0.00 -0.22 -0.04 1.64 1.52 3gz8B1 LEU 109 HD13 0.18 0.01 -0.20 -0.04 0.93 0.88 3gz8B1 LEU 109 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 3gz8B1 MET 110 H 0.16 0.63 0.27 -0.55 8.47 8.98 3gz8B1 MET 110 HA 0.17 0.07 0.79 -0.75 4.52 4.79 3gz8B1 MET 110 HB2 0.10 0.09 0.07 -0.04 2.15 2.36 3gz8B1 MET 110 HB3 0.08 -0.03 -0.15 -0.04 2.03 1.89 3gz8B1 MET 110 HG2 0.16 0.08 -0.06 -0.04 2.63 2.77 3gz8B1 MET 110 HG3 0.10 0.02 -0.20 -0.04 2.56 2.44 3gz8B1 MET 110 HE3 0.12 -0.00 -0.17 -0.04 2.10 2.01 3gz8B1 SER 111 H 0.08 0.10 0.16 -0.55 8.46 8.25 3gz8B1 SER 111 HA 0.03 0.01 0.76 -0.75 4.49 4.54 3gz8B1 SER 111 HB2 0.05 0.04 0.10 -0.04 3.95 4.11 3gz8B1 SER 111 HB3 0.05 -0.02 0.17 -0.04 3.93 4.09 3gz8B1 TYR 112 H 0.04 0.05 0.16 -0.55 8.29 7.99 3gz8B1 TYR 112 HA -0.59 0.06 0.25 -0.75 4.56 3.52 3gz8B1 TYR 112 HB2 -0.35 -0.01 0.08 -0.04 3.06 2.74 3gz8B1 TYR 112 HB3 -0.13 -0.03 0.06 -0.04 2.98 2.84 3gz8B1 TYR 112 HD2 -0.69 -0.02 -0.24 -0.04 7.15 6.17 3gz8B1 TYR 112 HE2 -0.33 -0.03 -0.12 -0.04 6.85 6.34 3gz8B1 GLN 113 H -0.69 0.31 0.11 -0.55 8.47 7.65 3gz8B1 GLN 113 HA -0.00 0.06 0.46 -0.75 4.36 4.13 3gz8B1 GLN 113 HB2 0.10 -0.06 -0.01 -0.04 2.15 2.14 3gz8B1 GLN 113 HB3 0.03 0.13 -0.00 -0.04 2.02 2.14 3gz8B1 GLN 113 HG2 0.04 0.00 0.10 -0.04 2.40 2.50 3gz8B1 GLN 113 HG3 0.04 0.13 -0.26 -0.04 2.39 2.26 3gz8B1 GLN 113 HE21 0.04 0.56 0.02 -0.04 6.97 7.55 3gz8B1 GLN 113 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 3gz8B1 ALA 114 H 0.05 0.10 0.04 -0.55 8.40 8.05 3gz8B1 ALA 114 HA 0.06 -0.00 0.52 -0.75 4.34 4.16 3gz8B1 ALA 114 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 3gz8B1 CYS 115 H 0.08 0.12 0.18 -0.55 8.50 8.33 3gz8B1 CYS 115 HA -0.01 0.34 0.93 -0.75 4.58 5.08 3gz8B1 CYS 115 HB2 -0.13 0.09 0.02 -0.04 2.97 2.91 3gz8B1 CYS 115 HB3 -0.12 -0.00 -0.13 -0.04 2.97 2.67 3gz8B1 GLN 116 H -0.01 0.54 0.08 -0.55 8.47 8.54 3gz8B1 GLN 116 HA 0.02 0.04 0.53 -0.75 4.36 4.20 3gz8B1 GLN 116 HB2 0.01 0.01 0.03 -0.04 2.15 2.17 3gz8B1 GLN 116 HB3 0.02 -0.01 -0.14 -0.04 2.02 1.85 3gz8B1 GLN 116 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.24 3gz8B1 GLN 116 HG3 0.00 0.09 -0.35 -0.04 2.39 2.09 3gz8B1 GLN 116 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 3gz8B1 GLN 116 HE22 0.01 0.02 -0.09 -0.04 7.69 7.58 3gz8B1 ILE 117 H 0.01 0.05 0.03 -0.55 8.25 7.78 3gz8B1 ILE 117 HA -0.02 0.25 0.36 -0.75 4.18 4.02 3gz8B1 ILE 117 HB -0.02 0.06 -0.03 -0.04 1.89 1.87 3gz8B1 ILE 117 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 3gz8B1 ILE 117 HG13 -0.01 -0.01 -0.19 -0.04 1.21 0.96 3gz8B1 ILE 117 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 3gz8B1 ILE 117 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.76 3gz8B1 GLN 118 H -0.01 0.39 0.21 -0.55 8.47 8.51 3gz8B1 GLN 118 HA -0.01 0.09 0.76 -0.75 4.36 4.44 3gz8B1 GLN 118 HB2 -0.01 0.17 0.18 -0.04 2.15 2.46 3gz8B1 GLN 118 HB3 -0.01 -0.12 0.18 -0.04 2.02 2.03 3gz8B1 GLN 118 HG2 -0.00 0.01 -0.26 -0.04 2.40 2.11 3gz8B1 GLN 118 HG3 -0.01 0.15 -0.54 -0.04 2.39 1.95 3gz8B1 GLN 118 HE21 -0.01 -0.08 -0.02 -0.04 6.97 6.82 3gz8B1 GLN 118 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.64 3gz8B1 ILE 119 H -0.01 0.36 0.10 -0.55 8.25 8.15 3gz8B1 ILE 119 HA -0.01 0.07 0.54 -0.75 4.18 4.02 3gz8B1 ILE 119 HB -0.01 0.22 -0.18 -0.04 1.89 1.88 3gz8B1 ILE 119 HG12 0.00 -0.20 0.03 -0.04 1.49 1.29 3gz8B1 ILE 119 HG13 0.00 0.01 0.17 -0.04 1.21 1.35 3gz8B1 ILE 119 HG23 -0.01 -0.00 -0.28 -0.04 0.93 0.59 3gz8B1 ILE 119 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 3gz8B1 ALA 120 H -0.00 0.15 0.15 -0.55 8.40 8.15 3gz8B1 ALA 120 HA -0.02 0.29 0.48 -0.75 4.34 4.34 3gz8B1 ALA 120 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 3gz8B1 SER 121 H -0.00 0.03 -0.18 -0.55 8.46 7.77 3gz8B1 SER 121 HA -0.01 0.12 0.51 -0.75 4.49 4.36 3gz8B1 SER 121 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 3gz8B1 SER 121 HB3 0.02 -0.02 0.08 -0.04 3.93 3.98 3gz8B1 VAL 122 H -0.03 0.26 -0.44 -0.55 8.24 7.48 3gz8B1 VAL 122 HA -0.08 0.14 0.94 -0.75 4.13 4.38 3gz8B1 VAL 122 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 3gz8B1 VAL 122 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.85 3gz8B1 VAL 122 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.70 3gz8B1 SER 123 H -0.15 0.49 0.30 -0.55 8.46 8.55 3gz8B1 SER 123 HA -0.06 0.22 1.01 -0.75 4.49 4.91 3gz8B1 SER 123 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 3gz8B1 SER 123 HB3 -0.08 0.02 -0.14 -0.04 3.93 3.68 3gz8B1 ASP 124 H -0.18 0.20 0.34 -0.55 8.40 8.22 3gz8B1 ASP 124 HA 0.02 0.12 0.40 -0.75 4.63 4.41 3gz8B1 ASP 124 HB2 -0.07 0.06 -0.15 -0.04 2.71 2.51 3gz8B1 ASP 124 HB3 -0.20 -0.07 -0.02 -0.04 2.70 2.37 3gz8B1 VAL 125 H 0.14 0.32 0.23 -0.55 8.24 8.38 3gz8B1 VAL 125 HA 0.28 0.25 0.76 -0.75 4.13 4.66 3gz8B1 VAL 125 HB 0.01 0.15 0.02 -0.04 2.12 2.26 3gz8B1 VAL 125 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.66 3gz8B1 VAL 125 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 3gz8B1 LYS 126 H 0.19 0.65 0.31 -0.55 8.42 9.02 3gz8B1 LYS 126 HA -0.02 0.06 0.62 -0.75 4.32 4.23 3gz8B1 LYS 126 HB2 0.04 0.12 -0.26 -0.04 1.87 1.73 3gz8B1 LYS 126 HB3 -0.18 -0.04 -0.15 -0.04 1.79 1.38 3gz8B1 LYS 126 HG2 -1.62 -0.02 -0.30 -0.04 1.46 -0.52 3gz8B1 LYS 126 HG3 -0.41 -0.01 0.02 -0.04 1.46 1.01 3gz8B1 LYS 126 HD2 -0.34 0.01 0.01 -0.04 1.69 1.32 3gz8B1 LYS 126 HD3 -0.33 -0.01 -0.07 -0.04 1.68 1.22 3gz8B1 LYS 126 HE2 -0.68 -0.01 -0.03 -0.04 2.99 2.23 3gz8B1 LYS 126 HE3 -2.69 -0.02 -0.08 -0.04 2.99 0.16 3gz8B1 TRP 127 H 0.12 0.19 0.11 -0.55 7.97 7.84 3gz8B1 TRP 127 HA 0.04 0.16 0.64 -0.75 4.62 4.70 3gz8B1 TRP 127 HB2 -0.01 -0.02 0.14 -0.04 3.23 3.29 3gz8B1 TRP 127 HB3 0.02 -0.01 -0.15 -0.04 3.23 3.06 3gz8B1 TRP 127 HD1 -0.19 -0.04 0.00 -0.04 7.22 6.95 3gz8B1 TRP 127 HE1 -0.58 0.52 0.04 -0.04 10.20 10.15 3gz8B1 TRP 127 HE3 0.06 -0.03 -0.49 -0.04 7.59 7.08 3gz8B1 TRP 127 HZ2 -0.19 0.04 -0.11 -0.04 7.44 7.13 3gz8B1 TRP 127 HZ3 0.03 0.07 -0.51 -0.04 7.13 6.68 3gz8B1 TRP 127 HH2 -0.05 0.03 -0.26 -0.04 7.19 6.86 3gz8B1 TRP 128 H 0.37 0.78 0.24 -0.55 7.97 8.82 3gz8B1 TRP 128 HA -0.03 0.15 0.61 -0.75 4.62 4.59 3gz8B1 TRP 128 HB2 -0.06 0.07 0.14 -0.04 3.23 3.33 3gz8B1 TRP 128 HB3 -0.09 0.05 -0.06 -0.04 3.23 3.09 3gz8B1 TRP 128 HD1 -0.25 0.13 -0.05 -0.04 7.22 7.01 3gz8B1 TRP 128 HE1 -2.05 -0.01 -0.17 -0.04 10.20 7.93 3gz8B1 TRP 128 HE3 -0.17 -0.01 -0.07 -0.04 7.59 7.30 3gz8B1 TRP 128 HZ2 -1.42 0.00 -0.10 -0.04 7.44 5.88 3gz8B1 TRP 128 HZ3 -0.18 -0.01 -0.07 -0.04 7.13 6.84 3gz8B1 TRP 128 HH2 -0.27 0.01 -0.06 -0.04 7.19 6.83 3gz8B1 PRO 129 HA 0.13 0.26 0.63 -0.51 4.44 4.95 3gz8B1 PRO 129 HB2 0.10 -0.18 0.02 -0.04 2.28 2.18 3gz8B1 PRO 129 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 3gz8B1 PRO 129 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3gz8B1 PRO 129 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3gz8B1 PRO 129 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 3gz8B1 PRO 129 HD3 -0.07 0.29 0.24 -0.04 3.65 4.07 3gz8B1 LEU 130 H 0.11 0.42 0.30 -0.55 8.37 8.65 3gz8B1 LEU 130 HA 0.15 0.11 0.24 -0.75 4.35 4.09 3gz8B1 LEU 130 HB2 0.13 0.07 0.01 -0.04 1.64 1.81 3gz8B1 LEU 130 HB3 0.07 -0.02 0.11 -0.04 1.64 1.77 3gz8B1 LEU 130 HG 0.09 -0.05 0.03 -0.04 1.64 1.67 3gz8B1 LEU 130 HD13 0.21 0.01 -0.09 -0.04 0.93 1.01 3gz8B1 LEU 130 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 3gz8B1 ALA 131 H 0.07 0.10 -0.08 -0.55 8.40 7.94 3gz8B1 ALA 131 HA 0.04 0.11 0.38 -0.75 4.34 4.12 3gz8B1 ALA 131 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3gz8B1 ASP 132 H 0.11 0.14 -0.44 -0.55 8.40 7.66 3gz8B1 ASP 132 HA 0.07 0.11 0.53 -0.75 4.63 4.59 3gz8B1 ASP 132 HB2 0.31 0.17 0.03 -0.04 2.71 3.18 3gz8B1 ASP 132 HB3 0.31 0.02 -0.05 -0.04 2.70 2.94 3gz8B1 VAL 133 H 0.06 0.31 -0.25 -0.55 8.24 7.81 3gz8B1 VAL 133 HA -0.26 0.04 0.31 -0.75 4.13 3.47 3gz8B1 VAL 133 HB 0.02 0.18 0.12 -0.04 2.12 2.40 3gz8B1 VAL 133 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 3gz8B1 VAL 133 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 3gz8B1 LEU 134 H 0.00 0.24 -0.38 -0.55 8.37 7.68 3gz8B1 LEU 134 HA -0.02 0.01 0.35 -0.75 4.35 3.94 3gz8B1 LEU 134 HB2 0.01 0.19 0.01 -0.04 1.64 1.80 3gz8B1 LEU 134 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3gz8B1 LEU 134 HG 0.02 0.13 0.07 -0.04 1.64 1.82 3gz8B1 LEU 134 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 3gz8B1 LEU 134 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 3gz8B1 GLN 135 H -0.05 0.37 -0.86 -0.55 8.47 7.39 3gz8B1 GLN 135 HA -0.02 0.05 0.43 -0.75 4.36 4.07 3gz8B1 GLN 135 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 3gz8B1 GLN 135 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 3gz8B1 GLN 135 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 3gz8B1 GLN 135 HG3 0.00 -0.02 0.11 -0.04 2.39 2.44 3gz8B1 GLN 135 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3gz8B1 GLN 135 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3gz8B1 MET 136 H -0.10 0.41 -0.16 -0.55 8.47 8.07 3gz8B1 MET 136 HA -0.06 0.19 0.94 -0.75 4.52 4.82 3gz8B1 MET 136 HB2 -0.25 -0.01 -0.04 -0.04 2.15 1.81 3gz8B1 MET 136 HB3 -0.16 0.06 0.01 -0.04 2.03 1.90 3gz8B1 MET 136 HG2 -0.26 -0.00 -0.08 -0.04 2.63 2.25 3gz8B1 MET 136 HG3 -0.22 0.02 -0.26 -0.04 2.56 2.06 3gz8B1 MET 136 HE3 -1.14 -0.00 -0.05 -0.04 2.10 0.87 3gz8B1 PRO 137 HA -0.05 0.06 0.72 -0.51 4.44 4.67 3gz8B1 PRO 137 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 3gz8B1 PRO 137 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3gz8B1 PRO 137 HG2 0.01 -0.01 0.15 -0.04 2.03 2.15 3gz8B1 PRO 137 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 3gz8B1 PRO 137 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 3gz8B1 PRO 137 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 3gz8B1 LEU 138 H -0.10 0.12 0.16 -0.55 8.37 8.00 3gz8B1 LEU 138 HA -0.07 0.35 0.96 -0.75 4.35 4.84 3gz8B1 LEU 138 HB2 -0.07 -0.16 0.05 -0.04 1.64 1.42 3gz8B1 LEU 138 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3gz8B1 LEU 138 HG -0.08 0.14 -0.14 -0.04 1.64 1.51 3gz8B1 LEU 138 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.67 3gz8B1 LEU 138 HD23 -0.11 0.03 -0.20 -0.04 0.89 0.56 3gz8B1 ALA 139 H -0.16 0.49 0.28 -0.55 8.40 8.46 3gz8B1 ALA 139 HA -1.41 0.03 0.43 -0.75 4.34 2.64 3gz8B1 ALA 139 HB3 -0.41 0.01 0.06 -0.04 1.41 1.03 3gz8B1 PHE 140 H -3.07 0.10 0.17 -0.55 8.34 4.99 3gz8B1 PHE 140 HA -0.33 0.11 0.41 -0.75 4.62 4.05 3gz8B1 PHE 140 HB2 -0.56 -0.05 0.02 -0.04 3.15 2.52 3gz8B1 PHE 140 HB3 -0.17 0.14 0.19 -0.04 3.06 3.18 3gz8B1 PHE 140 HD2 -0.39 0.11 -0.07 -0.04 7.28 6.88 3gz8B1 PHE 140 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 3gz8B1 PHE 140 HZ 0.16 0.11 -0.04 -0.04 7.32 7.51 3gz8B1 ASP 141 H 0.04 0.13 0.13 -0.55 8.40 8.15 3gz8B1 ASP 141 HA -0.03 0.21 0.77 -0.75 4.63 4.83 3gz8B1 ASP 141 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 3gz8B1 ASP 141 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 3gz8B1 HIS 142 H -0.08 0.70 -0.26 -0.55 8.41 8.22 3gz8B1 HIS 142 HA -0.02 -0.00 0.23 -0.75 4.63 4.08 3gz8B1 HIS 142 HB2 -0.04 0.19 0.08 -0.04 3.26 3.45 3gz8B1 HIS 142 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.11 3gz8B1 HIS 142 HD2 -0.02 -0.08 -0.16 -0.04 6.97 6.66 3gz8B1 HIS 142 HE1 0.11 0.15 -0.02 -0.04 7.75 7.94 3gz8B1 LEU 143 H 0.02 0.22 -0.18 -0.55 8.37 7.88 3gz8B1 LEU 143 HA 0.03 0.09 0.47 -0.75 4.35 4.18 3gz8B1 LEU 143 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 3gz8B1 LEU 143 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 3gz8B1 LEU 143 HG 0.02 -0.11 -0.10 -0.04 1.64 1.41 3gz8B1 LEU 143 HD13 0.00 0.04 -0.09 -0.04 0.93 0.84 3gz8B1 LEU 143 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.81 3gz8B1 GLN 144 H 0.02 0.14 -0.25 -0.55 8.47 7.83 3gz8B1 GLN 144 HA 0.02 0.04 0.41 -0.75 4.36 4.08 3gz8B1 GLN 144 HB2 0.01 0.18 0.14 -0.04 2.15 2.44 3gz8B1 GLN 144 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.93 3gz8B1 GLN 144 HG2 0.01 0.01 0.03 -0.04 2.40 2.40 3gz8B1 GLN 144 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 3gz8B1 GLN 144 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3gz8B1 GLN 144 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3gz8B1 LEU 145 H 0.04 0.35 -0.24 -0.55 8.37 7.98 3gz8B1 LEU 145 HA 0.01 0.02 0.31 -0.75 4.35 3.94 3gz8B1 LEU 145 HB2 -0.01 0.14 0.04 -0.04 1.64 1.77 3gz8B1 LEU 145 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3gz8B1 LEU 145 HG 0.05 0.13 -0.05 -0.04 1.64 1.72 3gz8B1 LEU 145 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 3gz8B1 LEU 145 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 3gz8B1 ILE 146 H 0.03 0.51 -0.16 -0.55 8.25 8.09 3gz8B1 ILE 146 HA 0.04 0.01 0.37 -0.75 4.18 3.85 3gz8B1 ILE 146 HB 0.06 0.09 0.18 -0.04 1.89 2.17 3gz8B1 ILE 146 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.36 3gz8B1 ILE 146 HG13 -0.03 -0.00 -0.00 -0.04 1.21 1.13 3gz8B1 ILE 146 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.91 3gz8B1 ILE 146 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.66 3gz8B1 GLU 147 H 0.06 0.72 -0.06 -0.55 8.60 8.79 3gz8B1 GLU 147 HA 0.09 -0.01 0.34 -0.75 4.29 3.96 3gz8B1 GLU 147 HB2 0.04 0.00 0.06 -0.04 2.09 2.15 3gz8B1 GLU 147 HB3 0.04 0.09 0.12 -0.04 1.99 2.20 3gz8B1 GLU 147 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3gz8B1 GLU 147 HG3 0.03 0.00 -0.17 -0.04 2.34 2.17 3gz8B1 GLN 148 H 0.05 0.56 -0.22 -0.55 8.47 8.32 3gz8B1 GLN 148 HA 0.04 0.01 0.41 -0.75 4.36 4.07 3gz8B1 GLN 148 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 3gz8B1 GLN 148 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 3gz8B1 GLN 148 HG2 0.02 0.02 -0.22 -0.04 2.40 2.19 3gz8B1 GLN 148 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.35 3gz8B1 GLN 148 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 3gz8B1 GLN 148 HE22 0.00 0.06 -0.07 -0.04 7.69 7.64 3gz8B1 ALA 149 H 0.11 0.54 -0.19 -0.55 8.40 8.32 3gz8B1 ALA 149 HA 0.13 0.03 0.40 -0.75 4.34 4.15 3gz8B1 ALA 149 HB3 0.18 0.01 0.06 -0.04 1.41 1.62 3gz8B1 ARG 150 H 0.22 0.49 -0.22 -0.55 8.46 8.40 3gz8B1 ARG 150 HA -0.19 0.01 0.32 -0.75 4.34 3.73 3gz8B1 ARG 150 HB2 0.14 0.03 0.02 -0.04 1.90 2.05 3gz8B1 ARG 150 HB3 0.05 0.07 0.10 -0.04 1.80 1.98 3gz8B1 ARG 150 HG2 -0.09 0.01 -0.14 -0.04 1.67 1.40 3gz8B1 ARG 150 HG3 -0.33 -0.05 0.00 -0.04 1.67 1.26 3gz8B1 ARG 150 HD2 -0.06 -0.06 -0.05 -0.04 3.22 3.02 3gz8B1 ARG 150 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 3gz8B1 GLU 151 H 0.05 0.55 -0.13 -0.55 8.60 8.53 3gz8B1 GLU 151 HA 0.00 0.00 0.45 -0.75 4.29 3.99 3gz8B1 GLU 151 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 3gz8B1 GLU 151 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3gz8B1 GLU 151 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3gz8B1 GLU 151 HG3 0.03 0.19 0.08 -0.04 2.34 2.59 3gz8B1 ARG 152 H 0.06 0.36 -0.39 -0.55 8.46 7.94 3gz8B1 ARG 152 HA 0.03 0.03 0.35 -0.75 4.34 4.00 3gz8B1 ARG 152 HB2 0.06 0.15 0.14 -0.04 1.90 2.21 3gz8B1 ARG 152 HB3 0.08 0.09 -0.02 -0.04 1.80 1.92 3gz8B1 ARG 152 HG2 0.04 -0.03 0.04 -0.04 1.67 1.69 3gz8B1 ARG 152 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 3gz8B1 ARG 152 HD2 0.03 0.00 0.01 -0.04 3.22 3.23 3gz8B1 ARG 152 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 3gz8B1 LEU 153 H 0.01 0.35 -0.67 -0.55 8.37 7.51 3gz8B1 LEU 153 HA 0.03 -0.01 0.32 -0.75 4.35 3.94 3gz8B1 LEU 153 HB2 -0.07 0.20 0.11 -0.04 1.64 1.85 3gz8B1 LEU 153 HB3 -0.04 -0.11 0.02 -0.04 1.64 1.47 3gz8B1 LEU 153 HG -0.01 0.19 0.03 -0.04 1.64 1.82 3gz8B1 LEU 153 HD13 -0.41 -0.03 0.00 -0.04 0.93 0.45 3gz8B1 LEU 153 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 3gz8B1 THR 154 H -0.00 0.42 -0.41 -0.55 8.28 7.73 3gz8B1 THR 154 HA -0.01 0.17 0.54 -0.75 4.39 4.33 3gz8B1 THR 154 HB -0.01 0.07 0.07 -0.04 4.32 4.41 3gz8B1 THR 154 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.17