============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 10 1.000 -30.197 -28.476 -42.602 -99.200 -91.000 TYR 12 0.840 -25.668 -30.282 -52.879 -99.200 -91.000 HIS 13 0.900 -31.064 -36.057 -55.002 -99.200 -91.000 HIS 27 0.900 -55.952 -31.891 -32.104 -99.200 -91.000 PHE 29 1.000 -48.922 -25.887 -33.683 -99.200 -91.000 TRP 33 1.040 -45.801 -32.203 -44.275 -99.200 -91.000 TRP6 33 1.020 -44.853 -34.322 -44.725 -99.200 -91.000 PHE 39 1.000 -43.452 -37.147 -25.587 -99.200 -91.000 TYR 66 0.840 -21.625 -33.045 -37.823 -99.200 -91.000 TRP 83 1.040 -42.580 -23.516 -18.463 -99.200 -91.000 TRP6 83 1.020 -40.322 -23.706 -19.155 -99.200 -91.000 TYR 89 0.840 -29.033 -33.905 -30.152 -99.200 -91.000 TYR 95 0.840 -32.271 -37.889 -52.283 -99.200 -91.000 TRP 110 1.040 -34.357 -37.082 -47.905 -99.200 -91.000 TRP6 110 1.020 -33.026 -36.073 -46.229 -99.200 -91.000 TRP 111 1.040 -41.228 -31.958 -47.220 -99.200 -91.000 TRP6 111 1.020 -42.917 -31.302 -48.742 -99.200 -91.000 PHE 123 1.000 -45.583 -28.770 -31.475 -99.200 -91.000 HIS 125 0.900 -40.967 -28.948 -34.761 -99.200 -91.000 TYR 142 0.840 -14.990 -19.762 -38.626 -99.200 -91.000 PHE 148 1.000 -18.937 -36.026 -41.579 -99.200 -91.000 PHE 154 1.000 -16.322 -35.711 -50.194 -99.200 -91.000 HIS 161 0.900 -23.006 -26.351 -56.300 -99.200 -91.000 HIS 163 0.900 -17.498 -26.674 -47.525 -99.200 -91.000 PHE 176 1.000 -13.451 -25.949 -50.263 -99.200 -91.000 TYR 201 0.840 -9.797 -35.878 -52.884 -99.200 -91.000 TYR 210 0.840 -8.691 -29.266 -39.067 -99.200 -91.000 PHE 212 1.000 -9.969 -25.695 -42.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gz5B1 GLN 18 HA 0.10 -0.01 0.14 -0.75 4.36 3.84 3gz5B1 GLN 18 HB2 0.02 -0.04 -0.11 -0.04 2.15 1.99 3gz5B1 GLN 18 HB3 0.17 0.02 -0.22 -0.04 2.02 1.94 3gz5B1 GLN 18 HG2 -0.15 -0.03 -0.15 -0.04 2.40 2.02 3gz5B1 GLN 18 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 3gz5B1 GLN 18 HE21 -0.24 0.00 -0.02 -0.04 6.97 6.67 3gz5B1 GLN 18 HE22 -0.30 -0.01 -0.02 -0.04 7.69 7.31 3gz5B1 LEU 19 H 0.16 0.36 0.12 -0.55 8.37 8.46 3gz5B1 LEU 19 HA 0.18 0.07 0.64 -0.75 4.35 4.48 3gz5B1 LEU 19 HB2 0.14 0.00 0.20 -0.04 1.64 1.94 3gz5B1 LEU 19 HB3 0.17 -0.03 -0.08 -0.04 1.64 1.67 3gz5B1 LEU 19 HG 0.13 0.04 -0.04 -0.04 1.64 1.72 3gz5B1 LEU 19 HD13 0.13 0.02 -0.26 -0.04 0.93 0.78 3gz5B1 LEU 19 HD23 0.21 -0.00 -0.06 -0.04 0.89 0.99 3gz5B1 LEU 20 H 0.24 0.24 0.12 -0.55 8.37 8.43 3gz5B1 LEU 20 HA 0.10 0.28 0.90 -0.75 4.35 4.88 3gz5B1 LEU 20 HB2 0.09 0.06 -0.17 -0.04 1.64 1.58 3gz5B1 LEU 20 HB3 0.12 -0.02 0.14 -0.04 1.64 1.84 3gz5B1 LEU 20 HG 0.08 -0.04 -0.18 -0.04 1.64 1.46 3gz5B1 LEU 20 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 3gz5B1 LEU 20 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3gz5B1 THR 21 H 0.02 0.61 0.38 -0.55 8.28 8.74 3gz5B1 THR 21 HA -0.04 0.22 0.80 -0.75 4.39 4.61 3gz5B1 THR 21 HB -0.22 0.02 0.07 -0.04 4.32 4.14 3gz5B1 THR 21 HG23 -0.49 -0.02 -0.33 -0.04 1.22 0.34 3gz5B1 VAL 22 H -0.07 0.65 0.38 -0.55 8.24 8.64 3gz5B1 VAL 22 HA 0.05 0.21 0.96 -0.75 4.13 4.60 3gz5B1 VAL 22 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 3gz5B1 VAL 22 HG13 0.09 0.02 0.02 -0.04 0.97 1.05 3gz5B1 VAL 22 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.82 3gz5B1 ASP 23 H 0.05 0.69 0.34 -0.55 8.40 8.94 3gz5B1 ASP 23 HA -0.07 0.27 0.91 -0.75 4.63 4.99 3gz5B1 ASP 23 HB2 -0.11 -0.10 -0.10 -0.04 2.71 2.35 3gz5B1 ASP 23 HB3 -0.19 0.04 -0.03 -0.04 2.70 2.48 3gz5B1 ALA 24 H -0.07 0.64 0.22 -0.55 8.40 8.64 3gz5B1 ALA 24 HA 0.06 0.16 0.88 -0.75 4.34 4.69 3gz5B1 ALA 24 HB3 -0.02 0.01 -0.16 -0.04 1.41 1.20 3gz5B1 VAL 25 H 0.01 0.65 0.28 -0.55 8.24 8.63 3gz5B1 VAL 25 HA -0.15 0.16 0.84 -0.75 4.13 4.23 3gz5B1 VAL 25 HB 0.01 -0.02 0.28 -0.04 2.12 2.35 3gz5B1 VAL 25 HG13 -0.52 0.01 -0.03 -0.04 0.97 0.39 3gz5B1 VAL 25 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 3gz5B1 LEU 26 H -0.11 0.30 0.05 -0.55 8.37 8.06 3gz5B1 LEU 26 HA 0.11 0.18 0.85 -0.75 4.35 4.74 3gz5B1 LEU 26 HB2 0.03 -0.01 -0.08 -0.04 1.64 1.54 3gz5B1 LEU 26 HB3 -0.04 0.00 0.13 -0.04 1.64 1.69 3gz5B1 LEU 26 HG 0.46 -0.01 -0.40 -0.04 1.64 1.65 3gz5B1 LEU 26 HD13 0.24 0.02 -0.31 -0.04 0.93 0.83 3gz5B1 LEU 26 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 3gz5B1 PHE 27 H 0.36 0.73 0.35 -0.55 8.34 9.22 3gz5B1 PHE 27 HA 0.33 0.28 1.09 -0.75 4.62 5.57 3gz5B1 PHE 27 HB2 0.13 0.00 0.13 -0.04 3.15 3.37 3gz5B1 PHE 27 HB3 0.12 0.04 0.08 -0.04 3.06 3.26 3gz5B1 PHE 27 HD2 0.12 0.08 -0.04 -0.04 7.28 7.40 3gz5B1 PHE 27 HE2 0.08 -0.04 -0.10 -0.04 7.38 7.28 3gz5B1 PHE 27 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 3gz5B1 THR 28 H 0.17 0.56 0.38 -0.55 8.28 8.84 3gz5B1 THR 28 HA 0.08 0.25 0.65 -0.75 4.39 4.61 3gz5B1 THR 28 HB -0.46 0.04 -0.13 -0.04 4.32 3.73 3gz5B1 THR 28 HG23 -1.16 -0.03 -0.18 -0.04 1.22 -0.18 3gz5B1 TYR 29 H 0.06 0.42 0.29 -0.55 8.29 8.50 3gz5B1 TYR 29 HA -0.06 0.26 0.99 -0.75 4.56 4.99 3gz5B1 TYR 29 HB2 -0.06 0.03 -0.12 -0.04 3.06 2.87 3gz5B1 TYR 29 HB3 -0.04 0.06 0.04 -0.04 2.98 3.00 3gz5B1 TYR 29 HD2 -0.05 -0.01 -0.22 -0.04 7.15 6.83 3gz5B1 TYR 29 HE2 -0.05 0.02 -0.22 -0.04 6.85 6.56 3gz5B1 HIS 30 H -0.45 0.72 0.18 -0.55 8.41 8.31 3gz5B1 HIS 30 HA -0.48 0.04 0.68 -0.75 4.63 4.12 3gz5B1 HIS 30 HB2 -0.72 -0.01 -0.23 -0.04 3.26 2.26 3gz5B1 HIS 30 HB3 -0.75 0.04 -0.03 -0.04 3.20 2.41 3gz5B1 HIS 30 HD2 -0.30 -0.00 0.13 -0.04 6.97 6.75 3gz5B1 HIS 30 HE1 -0.28 0.03 -0.03 -0.04 7.75 7.43 3gz5B1 ASP 31 H -0.64 0.13 0.12 -0.55 8.40 7.46 3gz5B1 ASP 31 HA -0.42 0.03 0.40 -0.75 4.63 3.89 3gz5B1 ASP 31 HB2 -1.41 -0.03 -0.06 -0.04 2.71 1.17 3gz5B1 ASP 31 HB3 -0.48 0.11 -0.19 -0.04 2.70 2.09 3gz5B1 GLN 32 H -0.15 0.16 -0.02 -0.55 8.47 7.91 3gz5B1 GLN 32 HA -0.57 -0.11 -0.18 -0.75 4.36 2.75 3gz5B1 GLN 32 HB2 0.10 0.05 0.05 -0.04 2.15 2.32 3gz5B1 GLN 32 HB3 -0.14 -0.05 0.10 -0.04 2.02 1.89 3gz5B1 GLN 32 HG2 0.00 0.06 0.10 -0.04 2.40 2.53 3gz5B1 GLN 32 HG3 0.03 0.02 0.05 -0.04 2.39 2.46 3gz5B1 GLN 32 HE21 -0.07 0.02 -0.04 -0.04 6.97 6.84 3gz5B1 GLN 32 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 3gz5B1 GLN 33 H -0.40 0.65 -0.22 -0.55 8.47 7.96 3gz5B1 GLN 33 HA -0.02 0.16 0.77 -0.75 4.36 4.51 3gz5B1 GLN 33 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 3gz5B1 GLN 33 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.87 3gz5B1 GLN 33 HG2 -0.16 0.19 -0.11 -0.04 2.40 2.28 3gz5B1 GLN 33 HG3 -0.06 0.03 -0.25 -0.04 2.39 2.07 3gz5B1 GLN 33 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 3gz5B1 GLN 33 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 3gz5B1 LEU 34 H 0.05 0.13 0.17 -0.55 8.37 8.18 3gz5B1 LEU 34 HA 0.13 0.28 0.88 -0.75 4.35 4.88 3gz5B1 LEU 34 HB2 0.09 -0.11 0.19 -0.04 1.64 1.78 3gz5B1 LEU 34 HB3 0.21 0.06 0.02 -0.04 1.64 1.89 3gz5B1 LEU 34 HG 0.06 -0.06 0.02 -0.04 1.64 1.63 3gz5B1 LEU 34 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 3gz5B1 LEU 34 HD23 -0.04 0.04 0.00 -0.04 0.89 0.84 3gz5B1 LYS 35 H 0.10 0.56 0.30 -0.55 8.42 8.83 3gz5B1 LYS 35 HA 0.21 0.18 0.81 -0.75 4.32 4.76 3gz5B1 LYS 35 HB2 -0.13 -0.07 -0.07 -0.04 1.87 1.56 3gz5B1 LYS 35 HB3 0.31 0.00 -0.22 -0.04 1.79 1.85 3gz5B1 LYS 35 HG2 0.08 -0.02 -0.41 -0.04 1.46 1.08 3gz5B1 LYS 35 HG3 -0.03 0.01 -0.47 -0.04 1.46 0.93 3gz5B1 LYS 35 HD2 -0.24 -0.07 -0.14 -0.04 1.69 1.21 3gz5B1 LYS 35 HD3 -0.05 -0.02 -0.19 -0.04 1.68 1.38 3gz5B1 LYS 35 HE2 -0.09 -0.06 -0.12 -0.04 2.99 2.68 3gz5B1 LYS 35 HE3 -0.01 0.04 -0.13 -0.04 2.99 2.85 3gz5B1 VAL 36 H 0.35 0.68 0.25 -0.55 8.24 8.96 3gz5B1 VAL 36 HA 0.23 0.32 0.99 -0.75 4.13 4.91 3gz5B1 VAL 36 HB -0.04 -0.04 -0.08 -0.04 2.12 1.93 3gz5B1 VAL 36 HG13 0.14 -0.00 -0.04 -0.04 0.97 1.03 3gz5B1 VAL 36 HG23 -0.19 0.02 -0.07 -0.04 0.95 0.67 3gz5B1 LEU 37 H 0.06 0.57 0.27 -0.55 8.37 8.73 3gz5B1 LEU 37 HA -0.32 0.09 0.70 -0.75 4.35 4.06 3gz5B1 LEU 37 HB2 -1.30 -0.02 0.01 -0.04 1.64 0.29 3gz5B1 LEU 37 HB3 -0.33 -0.06 0.14 -0.04 1.64 1.36 3gz5B1 LEU 37 HG -0.30 0.11 -0.24 -0.04 1.64 1.17 3gz5B1 LEU 37 HD13 -1.15 0.00 -0.25 -0.04 0.93 -0.51 3gz5B1 LEU 37 HD23 -0.32 -0.00 -0.13 -0.04 0.89 0.40 3gz5B1 LEU 38 H 0.13 0.59 0.35 -0.55 8.37 8.89 3gz5B1 LEU 38 HA 0.14 0.22 0.92 -0.75 4.35 4.87 3gz5B1 LEU 38 HB2 0.39 0.04 0.03 -0.04 1.64 2.05 3gz5B1 LEU 38 HB3 0.40 -0.06 0.02 -0.04 1.64 1.96 3gz5B1 LEU 38 HG 0.13 0.04 -0.37 -0.04 1.64 1.39 3gz5B1 LEU 38 HD13 -0.32 -0.03 -0.15 -0.04 0.93 0.39 3gz5B1 LEU 38 HD23 0.05 0.04 -0.24 -0.04 0.89 0.70 3gz5B1 VAL 39 H 0.30 0.63 0.33 -0.55 8.24 8.95 3gz5B1 VAL 39 HA 0.20 0.35 1.05 -0.75 4.13 4.98 3gz5B1 VAL 39 HB 0.05 0.05 -0.07 -0.04 2.12 2.11 3gz5B1 VAL 39 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 3gz5B1 VAL 39 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.75 3gz5B1 GLN 40 H -0.41 0.64 0.32 -0.55 8.47 8.47 3gz5B1 GLN 40 HA -0.90 0.13 0.71 -0.75 4.36 3.55 3gz5B1 GLN 40 HB2 -1.96 0.01 0.10 -0.04 2.15 0.26 3gz5B1 GLN 40 HB3 -0.64 -0.08 0.04 -0.04 2.02 1.30 3gz5B1 GLN 40 HG2 -0.73 0.03 -0.25 -0.04 2.40 1.41 3gz5B1 GLN 40 HG3 -2.25 -0.05 -0.16 -0.04 2.39 -0.11 3gz5B1 GLN 40 HE21 -0.05 -0.12 0.02 -0.04 6.97 6.79 3gz5B1 GLN 40 HE22 -0.26 0.48 0.11 -0.04 7.69 7.98 3gz5B1 ARG 41 H -0.31 0.80 0.19 -0.55 8.46 8.59 3gz5B1 ARG 41 HA -0.09 0.04 0.48 -0.75 4.34 4.02 3gz5B1 ARG 41 HB2 -0.12 0.04 0.31 -0.04 1.90 2.09 3gz5B1 ARG 41 HB3 -0.04 0.10 0.10 -0.04 1.80 1.91 3gz5B1 ARG 41 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.54 3gz5B1 ARG 41 HG3 -0.04 0.06 -0.04 -0.04 1.67 1.61 3gz5B1 ARG 41 HD2 0.16 -0.16 -0.08 -0.04 3.22 3.10 3gz5B1 ARG 41 HD3 -0.01 0.17 -0.01 -0.04 3.22 3.32 3gz5B1 SER 42 H -0.08 0.29 0.21 -0.55 8.46 8.33 3gz5B1 SER 42 HA -0.08 0.07 0.69 -0.75 4.49 4.42 3gz5B1 SER 42 HB2 -0.04 -0.03 0.21 -0.04 3.95 4.05 3gz5B1 SER 42 HB3 -0.07 0.05 0.12 -0.04 3.93 3.99 3gz5B1 ASN 43 H -0.04 0.30 -0.45 -0.55 8.53 7.79 3gz5B1 ASN 43 HA 0.04 -0.00 0.70 -0.75 4.76 4.74 3gz5B1 ASN 43 HB2 0.02 -0.09 -0.63 -0.04 2.88 2.14 3gz5B1 ASN 43 HB3 0.06 0.06 -0.18 -0.04 2.79 2.69 3gz5B1 ASN 43 HD21 0.10 -0.05 -0.01 -0.04 7.03 7.03 3gz5B1 ASN 43 HD22 0.10 -0.02 -0.08 -0.04 7.74 7.69 3gz5B1 HIS 44 H 0.14 0.08 0.14 -0.55 8.41 8.22 3gz5B1 HIS 44 HA -0.03 -0.01 0.49 -0.75 4.63 4.32 3gz5B1 HIS 44 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 3gz5B1 HIS 44 HB3 -0.01 0.03 0.00 -0.04 3.20 3.19 3gz5B1 HIS 44 HD2 -0.03 0.02 0.02 -0.04 6.97 6.93 3gz5B1 HIS 44 HE1 -0.08 0.01 0.02 -0.04 7.75 7.66 3gz5B1 PRO 45 HA 0.01 0.02 0.34 -0.51 4.44 4.30 3gz5B1 PRO 45 HB2 -0.38 -0.09 0.20 -0.04 2.28 1.96 3gz5B1 PRO 45 HB3 -0.02 0.05 0.13 -0.04 2.02 2.13 3gz5B1 PRO 45 HG2 0.14 0.05 -0.01 -0.04 2.03 2.17 3gz5B1 PRO 45 HG3 0.15 -0.07 0.08 -0.04 2.03 2.15 3gz5B1 PRO 45 HD2 0.24 0.17 0.23 -0.04 3.68 4.28 3gz5B1 PRO 45 HD3 0.16 0.09 0.14 -0.04 3.65 4.00 3gz5B1 PHE 46 H -0.66 0.10 0.15 -0.55 8.34 7.39 3gz5B1 PHE 46 HA -0.25 0.05 0.37 -0.75 4.62 4.03 3gz5B1 PHE 46 HB2 -0.65 0.07 -0.04 -0.04 3.15 2.50 3gz5B1 PHE 46 HB3 -0.37 0.04 0.25 -0.04 3.06 2.94 3gz5B1 PHE 46 HD2 -0.92 0.07 0.04 -0.04 7.28 6.43 3gz5B1 PHE 46 HE2 -0.22 0.06 0.09 -0.04 7.38 7.26 3gz5B1 PHE 46 HZ -0.13 0.08 0.07 -0.04 7.32 7.30 3gz5B1 LEU 47 H -0.32 -0.13 -0.38 -0.55 8.37 6.99 3gz5B1 LEU 47 HA -0.12 0.26 0.37 -0.75 4.35 4.11 3gz5B1 LEU 47 HB2 -0.27 -0.03 -0.24 -0.04 1.64 1.06 3gz5B1 LEU 47 HB3 -0.44 -0.10 0.01 -0.04 1.64 1.07 3gz5B1 LEU 47 HG -0.12 0.09 -0.28 -0.04 1.64 1.29 3gz5B1 LEU 47 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.74 3gz5B1 LEU 47 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 3gz5B1 GLY 48 H -0.13 0.65 0.34 -0.55 8.43 8.74 3gz5B1 GLY 48 HA2 -0.18 0.02 0.36 -0.51 4.01 3.70 3gz5B1 GLY 48 HA3 -0.11 -0.01 0.43 -0.51 4.01 3.81 3gz5B1 LEU 49 H -0.12 0.28 -0.65 -0.55 8.37 7.34 3gz5B1 LEU 49 HA -0.05 0.09 0.63 -0.75 4.35 4.26 3gz5B1 LEU 49 HB2 -0.08 0.09 0.10 -0.04 1.64 1.72 3gz5B1 LEU 49 HB3 -0.06 0.09 0.16 -0.04 1.64 1.79 3gz5B1 LEU 49 HG -0.03 0.09 -0.10 -0.04 1.64 1.56 3gz5B1 LEU 49 HD13 0.10 -0.05 -0.05 -0.04 0.93 0.89 3gz5B1 LEU 49 HD23 0.00 0.09 0.05 -0.04 0.89 0.99 3gz5B1 TRP 50 H 0.19 0.16 0.21 -0.55 7.97 7.98 3gz5B1 TRP 50 HA -0.03 0.25 0.87 -0.75 4.62 4.94 3gz5B1 TRP 50 HB2 -0.27 -0.03 0.04 -0.04 3.23 2.93 3gz5B1 TRP 50 HB3 -0.16 -0.01 -0.03 -0.04 3.23 2.99 3gz5B1 TRP 50 HD1 -0.16 -0.01 0.04 -0.04 7.22 7.05 3gz5B1 TRP 50 HE1 0.08 0.00 -0.03 -0.04 10.20 10.22 3gz5B1 TRP 50 HE3 0.14 -0.08 -0.54 -0.04 7.59 7.06 3gz5B1 TRP 50 HZ2 0.26 0.01 -0.04 -0.04 7.44 7.63 3gz5B1 TRP 50 HZ3 0.20 0.10 -0.40 -0.04 7.13 6.99 3gz5B1 TRP 50 HH2 0.17 0.13 -0.21 -0.04 7.19 7.25 3gz5B1 GLY 51 H 0.21 0.67 0.38 -0.55 8.43 9.14 3gz5B1 GLY 51 HA2 0.22 -0.01 0.51 -0.51 4.01 4.22 3gz5B1 GLY 51 HA3 0.23 0.02 0.34 -0.51 4.01 4.09 3gz5B1 LEU 52 H 0.36 -0.00 0.12 -0.55 8.37 8.30 3gz5B1 LEU 52 HA -0.01 0.19 0.52 -0.75 4.35 4.29 3gz5B1 LEU 52 HB2 -0.43 -0.10 0.01 -0.04 1.64 1.07 3gz5B1 LEU 52 HB3 -0.17 0.23 0.09 -0.04 1.64 1.75 3gz5B1 LEU 52 HG -0.33 -0.13 0.08 -0.04 1.64 1.22 3gz5B1 LEU 52 HD13 -0.35 -0.03 -0.12 -0.04 0.93 0.39 3gz5B1 LEU 52 HD23 -0.08 0.04 0.02 -0.04 0.89 0.83 3gz5B1 PRO 53 HA -0.02 0.10 0.65 -0.51 4.44 4.66 3gz5B1 PRO 53 HB2 -0.06 0.01 -0.10 -0.04 2.28 2.09 3gz5B1 PRO 53 HB3 -0.05 0.06 0.06 -0.04 2.02 2.06 3gz5B1 PRO 53 HG2 -0.07 -0.01 0.14 -0.04 2.03 2.05 3gz5B1 PRO 53 HG3 -0.09 0.02 0.03 -0.04 2.03 1.95 3gz5B1 PRO 53 HD2 -0.06 0.17 0.42 -0.04 3.68 4.17 3gz5B1 PRO 53 HD3 -0.02 0.20 0.17 -0.04 3.65 3.95 3gz5B1 GLY 54 H -0.05 0.28 0.20 -0.55 8.43 8.31 3gz5B1 GLY 54 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.71 3gz5B1 GLY 54 HA3 -0.08 0.10 0.68 -0.51 4.01 4.19 3gz5B1 GLY 55 H -0.12 0.58 0.38 -0.55 8.43 8.71 3gz5B1 GLY 55 HA2 -0.42 0.01 0.30 -0.51 4.01 3.40 3gz5B1 GLY 55 HA3 -0.21 0.14 0.73 -0.51 4.01 4.16 3gz5B1 PHE 56 H -0.13 0.15 0.15 -0.55 8.34 7.96 3gz5B1 PHE 56 HA 0.00 0.15 0.41 -0.75 4.62 4.43 3gz5B1 PHE 56 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 3gz5B1 PHE 56 HB3 0.00 0.09 0.12 -0.04 3.06 3.23 3gz5B1 PHE 56 HD2 0.01 0.13 0.08 -0.04 7.28 7.46 3gz5B1 PHE 56 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 3gz5B1 PHE 56 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 3gz5B1 ILE 57 H 0.17 0.18 0.18 -0.55 8.25 8.23 3gz5B1 ILE 57 HA 0.05 0.02 0.56 -0.75 4.18 4.05 3gz5B1 ILE 57 HB 0.07 0.03 0.11 -0.04 1.89 2.06 3gz5B1 ILE 57 HG12 0.04 -0.04 -0.04 -0.04 1.49 1.41 3gz5B1 ILE 57 HG13 0.06 0.01 -0.01 -0.04 1.21 1.24 3gz5B1 ILE 57 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3gz5B1 ILE 57 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 3gz5B1 ASP 58 H 0.03 0.18 0.12 -0.55 8.40 8.18 3gz5B1 ASP 58 HA 0.03 0.19 0.84 -0.75 4.63 4.93 3gz5B1 ASP 58 HB2 0.04 0.16 -0.01 -0.04 2.71 2.86 3gz5B1 ASP 58 HB3 0.02 -0.05 0.18 -0.04 2.70 2.81 3gz5B1 GLU 59 H 0.01 0.26 0.03 -0.55 8.60 8.35 3gz5B1 GLU 59 HA 0.01 0.21 0.35 -0.75 4.29 4.11 3gz5B1 GLU 59 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 3gz5B1 GLU 59 HB3 0.00 0.06 0.09 -0.04 1.99 2.10 3gz5B1 GLU 59 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 3gz5B1 GLU 59 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 3gz5B1 THR 60 H 0.00 0.00 -0.39 -0.55 8.28 7.35 3gz5B1 THR 60 HA 0.00 0.18 0.52 -0.75 4.39 4.34 3gz5B1 THR 60 HB -0.00 0.04 0.08 -0.04 4.32 4.40 3gz5B1 THR 60 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 3gz5B1 CYS 61 H 0.00 0.13 -0.23 -0.55 8.50 7.85 3gz5B1 CYS 61 HA -0.00 0.22 0.74 -0.75 4.58 4.79 3gz5B1 CYS 61 HB2 -0.00 0.00 0.05 -0.04 2.97 2.98 3gz5B1 CYS 61 HB3 -0.00 0.05 -0.17 -0.04 2.97 2.80 3gz5B1 ASP 62 H 0.00 0.56 0.21 -0.55 8.40 8.62 3gz5B1 ASP 62 HA -0.01 0.06 0.70 -0.75 4.63 4.63 3gz5B1 ASP 62 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 3gz5B1 ASP 62 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 3gz5B1 GLU 63 H -0.01 0.08 0.17 -0.55 8.60 8.30 3gz5B1 GLU 63 HA 0.00 0.26 0.81 -0.75 4.29 4.61 3gz5B1 GLU 63 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 3gz5B1 GLU 63 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 3gz5B1 GLU 63 HG2 -0.00 0.09 -0.30 -0.04 2.34 2.09 3gz5B1 GLU 63 HG3 -0.00 0.05 -0.09 -0.04 2.34 2.25 3gz5B1 SER 64 H -0.01 0.07 0.12 -0.55 8.46 8.10 3gz5B1 SER 64 HA 0.01 0.25 0.57 -0.75 4.49 4.57 3gz5B1 SER 64 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 3gz5B1 SER 64 HB3 0.00 0.19 -0.11 -0.04 3.93 3.97 3gz5B1 LEU 65 H 0.03 0.25 0.11 -0.55 8.37 8.22 3gz5B1 LEU 65 HA 0.02 0.11 0.51 -0.75 4.35 4.23 3gz5B1 LEU 65 HB2 0.13 0.00 0.10 -0.04 1.64 1.83 3gz5B1 LEU 65 HB3 0.19 0.06 0.00 -0.04 1.64 1.86 3gz5B1 LEU 65 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 3gz5B1 LEU 65 HD13 0.07 0.02 -0.01 -0.04 0.93 0.98 3gz5B1 LEU 65 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 3gz5B1 GLU 66 H 0.02 0.12 -0.11 -0.55 8.60 8.08 3gz5B1 GLU 66 HA -0.30 0.12 0.42 -0.75 4.29 3.78 3gz5B1 GLU 66 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 3gz5B1 GLU 66 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.88 3gz5B1 GLU 66 HG2 -0.10 -0.00 -0.20 -0.04 2.34 1.99 3gz5B1 GLU 66 HG3 -0.11 0.02 -0.05 -0.04 2.34 2.16 3gz5B1 GLN 67 H -0.04 0.02 -0.29 -0.55 8.47 7.61 3gz5B1 GLN 67 HA -0.06 0.12 0.46 -0.75 4.36 4.13 3gz5B1 GLN 67 HB2 -0.02 -0.13 0.20 -0.04 2.15 2.15 3gz5B1 GLN 67 HB3 -0.03 0.13 0.10 -0.04 2.02 2.18 3gz5B1 GLN 67 HG2 -0.03 0.09 0.01 -0.04 2.40 2.43 3gz5B1 GLN 67 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 3gz5B1 GLN 67 HE21 -0.01 0.07 -0.00 -0.04 6.97 6.99 3gz5B1 GLN 67 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 3gz5B1 THR 68 H -0.05 0.37 -0.21 -0.55 8.28 7.85 3gz5B1 THR 68 HA -0.04 0.02 0.41 -0.75 4.39 4.02 3gz5B1 THR 68 HB -0.04 0.16 0.17 -0.04 4.32 4.57 3gz5B1 THR 68 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 3gz5B1 VAL 69 H -0.23 0.47 -0.12 -0.55 8.24 7.81 3gz5B1 VAL 69 HA -0.15 0.04 0.24 -0.75 4.13 3.51 3gz5B1 VAL 69 HB -0.55 -0.00 -0.01 -0.04 2.12 1.52 3gz5B1 VAL 69 HG13 -0.90 0.00 -0.07 -0.04 0.97 -0.04 3gz5B1 VAL 69 HG23 -0.21 -0.00 -0.21 -0.04 0.95 0.49 3gz5B1 LEU 70 H -0.15 0.50 -0.24 -0.55 8.37 7.93 3gz5B1 LEU 70 HA -0.09 0.08 0.45 -0.75 4.35 4.04 3gz5B1 LEU 70 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 3gz5B1 LEU 70 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 3gz5B1 LEU 70 HG -0.14 0.14 -0.01 -0.04 1.64 1.59 3gz5B1 LEU 70 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 3gz5B1 LEU 70 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.68 3gz5B1 ARG 71 H -0.06 0.57 -0.10 -0.55 8.46 8.32 3gz5B1 ARG 71 HA -0.03 0.03 0.53 -0.75 4.34 4.11 3gz5B1 ARG 71 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 3gz5B1 ARG 71 HB3 -0.03 0.14 0.14 -0.04 1.80 2.00 3gz5B1 ARG 71 HG2 -0.02 0.01 -0.32 -0.04 1.67 1.31 3gz5B1 ARG 71 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 3gz5B1 ARG 71 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 3gz5B1 ARG 71 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3gz5B1 LYS 72 H -0.06 0.55 -0.14 -0.55 8.42 8.21 3gz5B1 LYS 72 HA -0.04 0.02 0.24 -0.75 4.32 3.79 3gz5B1 LYS 72 HB2 -0.07 0.08 -0.10 -0.04 1.87 1.73 3gz5B1 LYS 72 HB3 -0.05 -0.06 -0.09 -0.04 1.79 1.54 3gz5B1 LYS 72 HG2 -0.06 0.27 -0.09 -0.04 1.46 1.54 3gz5B1 LYS 72 HG3 -0.06 -0.10 -0.19 -0.04 1.46 1.07 3gz5B1 LYS 72 HD2 -0.02 -0.05 -0.14 -0.04 1.69 1.43 3gz5B1 LYS 72 HD3 -0.02 0.06 -0.19 -0.04 1.68 1.49 3gz5B1 LYS 72 HE2 -0.05 -0.00 -0.50 -0.04 2.99 2.39 3gz5B1 LYS 72 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.81 3gz5B1 LEU 73 H -0.06 0.38 -0.43 -0.55 8.37 7.71 3gz5B1 LEU 73 HA -0.06 0.07 0.59 -0.75 4.35 4.19 3gz5B1 LEU 73 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 3gz5B1 LEU 73 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 3gz5B1 LEU 73 HG -0.07 0.10 -0.05 -0.04 1.64 1.58 3gz5B1 LEU 73 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3gz5B1 LEU 73 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 3gz5B1 ALA 74 H -0.04 0.56 -0.12 -0.55 8.40 8.26 3gz5B1 ALA 74 HA -0.02 -0.06 0.40 -0.75 4.34 3.91 3gz5B1 ALA 74 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.33 3gz5B1 GLU 75 H -0.03 0.57 -0.23 -0.55 8.60 8.36 3gz5B1 GLU 75 HA -0.02 0.03 0.47 -0.75 4.29 4.02 3gz5B1 GLU 75 HB2 -0.03 0.14 0.02 -0.04 2.09 2.19 3gz5B1 GLU 75 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3gz5B1 GLU 75 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.23 3gz5B1 GLU 75 HG3 -0.02 0.15 -0.03 -0.04 2.34 2.40 3gz5B1 LYS 76 H -0.04 0.22 -0.61 -0.55 8.42 7.44 3gz5B1 LYS 76 HA -0.04 0.15 0.80 -0.75 4.32 4.48 3gz5B1 LYS 76 HB2 -0.08 0.11 0.07 -0.04 1.87 1.93 3gz5B1 LYS 76 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.60 3gz5B1 LYS 76 HG2 -0.04 0.09 -0.09 -0.04 1.46 1.38 3gz5B1 LYS 76 HG3 -0.05 -0.07 -0.00 -0.04 1.46 1.30 3gz5B1 LYS 76 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 3gz5B1 LYS 76 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 3gz5B1 LYS 76 HE2 -0.02 0.04 -0.23 -0.04 2.99 2.73 3gz5B1 LYS 76 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 3gz5B1 THR 77 H -0.04 0.17 0.12 -0.55 8.28 7.98 3gz5B1 THR 77 HA -0.06 0.24 0.75 -0.75 4.39 4.57 3gz5B1 THR 77 HB 0.01 -0.07 -0.04 -0.04 4.32 4.18 3gz5B1 THR 77 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.92 3gz5B1 ALA 78 H -0.02 0.36 0.09 -0.55 8.40 8.28 3gz5B1 ALA 78 HA -0.00 0.09 0.35 -0.75 4.34 4.03 3gz5B1 ALA 78 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 3gz5B1 VAL 79 H 0.01 0.13 -0.30 -0.55 8.24 7.53 3gz5B1 VAL 79 HA 0.02 0.15 0.79 -0.75 4.13 4.34 3gz5B1 VAL 79 HB 0.05 -0.07 -0.33 -0.04 2.12 1.73 3gz5B1 VAL 79 HG13 0.05 0.04 -0.11 -0.04 0.97 0.91 3gz5B1 VAL 79 HG23 0.04 0.05 -0.36 -0.04 0.95 0.64 3gz5B1 VAL 80 H 0.02 0.13 0.04 -0.55 8.24 7.89 3gz5B1 VAL 80 HA -0.00 0.15 0.72 -0.75 4.13 4.24 3gz5B1 VAL 80 HB 0.01 -0.02 0.09 -0.04 2.12 2.15 3gz5B1 VAL 80 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 3gz5B1 VAL 80 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.84 3gz5B1 PRO 81 HA 0.09 0.08 0.38 -0.51 4.44 4.48 3gz5B1 PRO 81 HB2 0.06 0.04 -0.08 -0.04 2.28 2.25 3gz5B1 PRO 81 HB3 0.12 0.05 -0.08 -0.04 2.02 2.07 3gz5B1 PRO 81 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.96 3gz5B1 PRO 81 HG3 0.05 0.05 -0.06 -0.04 2.03 2.04 3gz5B1 PRO 81 HD2 -0.01 0.02 0.11 -0.04 3.68 3.75 3gz5B1 PRO 81 HD3 0.00 0.25 0.22 -0.04 3.65 4.08 3gz5B1 PRO 82 HA 0.02 0.10 0.55 -0.51 4.44 4.60 3gz5B1 PRO 82 HB2 0.20 -0.02 0.07 -0.04 2.28 2.50 3gz5B1 PRO 82 HB3 0.16 -0.01 0.15 -0.04 2.02 2.27 3gz5B1 PRO 82 HG2 0.28 0.10 0.11 -0.04 2.03 2.48 3gz5B1 PRO 82 HG3 0.25 -0.02 0.15 -0.04 2.03 2.37 3gz5B1 PRO 82 HD2 0.16 0.29 0.50 -0.04 3.68 4.59 3gz5B1 PRO 82 HD3 0.13 0.06 0.27 -0.04 3.65 4.07 3gz5B1 TYR 83 H 0.05 0.34 -0.11 -0.55 8.29 8.02 3gz5B1 TYR 83 HA -0.32 0.18 0.96 -0.75 4.56 4.63 3gz5B1 TYR 83 HB2 -1.30 0.02 -0.12 -0.04 3.06 1.62 3gz5B1 TYR 83 HB3 -0.16 -0.03 0.05 -0.04 2.98 2.79 3gz5B1 TYR 83 HD2 -0.23 -0.07 -0.18 -0.04 7.15 6.63 3gz5B1 TYR 83 HE2 0.05 0.08 -0.10 -0.04 6.85 6.84 3gz5B1 ILE 84 H -0.72 0.30 0.14 -0.55 8.25 7.42 3gz5B1 ILE 84 HA -0.11 0.29 0.84 -0.75 4.18 4.45 3gz5B1 ILE 84 HB -0.08 0.08 -0.26 -0.04 1.89 1.59 3gz5B1 ILE 84 HG12 0.01 -0.12 -0.19 -0.04 1.49 1.15 3gz5B1 ILE 84 HG13 0.06 0.17 -0.00 -0.04 1.21 1.40 3gz5B1 ILE 84 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.63 3gz5B1 ILE 84 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.51 3gz5B1 GLU 85 H 0.03 0.71 0.31 -0.55 8.60 9.11 3gz5B1 GLU 85 HA -0.05 0.05 0.72 -0.75 4.29 4.26 3gz5B1 GLU 85 HB2 -0.20 0.07 -0.14 -0.04 2.09 1.78 3gz5B1 GLU 85 HB3 0.09 -0.02 -0.02 -0.04 1.99 1.99 3gz5B1 GLU 85 HG2 0.00 0.24 -0.21 -0.04 2.34 2.34 3gz5B1 GLU 85 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 3gz5B1 GLN 86 H -0.07 0.12 0.12 -0.55 8.47 8.09 3gz5B1 GLN 86 HA -0.79 0.01 0.61 -0.75 4.36 3.44 3gz5B1 GLN 86 HB2 -0.29 -0.06 0.12 -0.04 2.15 1.88 3gz5B1 GLN 86 HB3 -0.21 0.06 0.02 -0.04 2.02 1.84 3gz5B1 GLN 86 HG2 -0.41 0.08 -0.09 -0.04 2.40 1.93 3gz5B1 GLN 86 HG3 -1.24 -0.03 -0.07 -0.04 2.39 1.01 3gz5B1 GLN 86 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.78 3gz5B1 GLN 86 HE22 -0.13 0.05 -0.15 -0.04 7.69 7.42 3gz5B1 LEU 87 H -0.22 0.54 0.55 -0.55 8.37 8.69 3gz5B1 LEU 87 HA -0.02 0.15 0.76 -0.75 4.35 4.49 3gz5B1 LEU 87 HB2 0.02 -0.05 -0.13 -0.04 1.64 1.44 3gz5B1 LEU 87 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 3gz5B1 LEU 87 HG 0.00 -0.01 -0.29 -0.04 1.64 1.30 3gz5B1 LEU 87 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 3gz5B1 LEU 87 HD23 0.04 -0.04 -0.11 -0.04 0.89 0.74 3gz5B1 CYS 88 H -0.11 0.51 0.34 -0.55 8.50 8.69 3gz5B1 CYS 88 HA -0.05 0.12 0.57 -0.75 4.58 4.47 3gz5B1 CYS 88 HB2 -0.02 0.01 0.04 -0.04 2.97 2.96 3gz5B1 CYS 88 HB3 -0.02 0.19 -0.24 -0.04 2.97 2.86 3gz5B1 THR 89 H -0.02 0.28 0.17 -0.55 8.28 8.16 3gz5B1 THR 89 HA -0.02 0.29 1.05 -0.75 4.39 4.96 3gz5B1 THR 89 HB 0.00 -0.01 0.14 -0.04 4.32 4.42 3gz5B1 THR 89 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.00 3gz5B1 VAL 90 H -0.00 0.57 0.28 -0.55 8.24 8.54 3gz5B1 VAL 90 HA 0.00 0.20 1.00 -0.75 4.13 4.58 3gz5B1 VAL 90 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 3gz5B1 VAL 90 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.81 3gz5B1 VAL 90 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 3gz5B1 GLY 91 H -0.01 0.26 0.13 -0.55 8.43 8.27 3gz5B1 GLY 91 HA2 -0.03 0.39 0.94 -0.51 4.01 4.81 3gz5B1 GLY 91 HA3 0.19 0.01 0.34 -0.51 4.01 4.04 3gz5B1 ASN 92 H -0.53 0.53 0.37 -0.55 8.53 8.35 3gz5B1 ASN 92 HA -1.39 0.15 0.49 -0.75 4.76 3.26 3gz5B1 ASN 92 HB2 -0.35 -0.09 0.22 -0.04 2.88 2.62 3gz5B1 ASN 92 HB3 -0.27 0.23 0.05 -0.04 2.79 2.76 3gz5B1 ASN 92 HD21 -0.10 0.02 -0.07 -0.04 7.03 6.84 3gz5B1 ASN 92 HD22 -0.12 0.10 -0.13 -0.04 7.74 7.55 3gz5B1 ASN 93 H -0.57 0.21 0.19 -0.55 8.53 7.81 3gz5B1 ASN 93 HA -0.62 0.16 0.54 -0.75 4.76 4.09 3gz5B1 ASN 93 HB2 -0.09 0.06 0.14 -0.04 2.88 2.96 3gz5B1 ASN 93 HB3 -0.53 -0.00 0.06 -0.04 2.79 2.28 3gz5B1 ASN 93 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 3gz5B1 ASN 93 HD22 0.09 0.02 0.02 -0.04 7.74 7.83 3gz5B1 SER 94 H -0.25 -0.10 -0.18 -0.55 8.46 7.38 3gz5B1 SER 94 HA -0.05 0.32 0.86 -0.75 4.49 4.87 3gz5B1 SER 94 HB2 -0.04 0.07 0.01 -0.04 3.95 3.96 3gz5B1 SER 94 HB3 -0.08 -0.03 -0.10 -0.04 3.93 3.68 3gz5B1 ARG 95 H -0.12 -0.01 -0.04 -0.55 8.46 7.74 3gz5B1 ARG 95 HA 0.03 0.12 0.33 -0.75 4.34 4.07 3gz5B1 ARG 95 HB2 0.03 -0.04 0.03 -0.04 1.90 1.88 3gz5B1 ARG 95 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.72 3gz5B1 ARG 95 HG2 -0.13 -0.01 0.03 -0.04 1.67 1.52 3gz5B1 ARG 95 HG3 -0.03 0.05 -0.23 -0.04 1.67 1.41 3gz5B1 ARG 95 HD2 -0.08 -0.07 -0.12 -0.04 3.22 2.90 3gz5B1 ARG 95 HD3 -0.08 0.21 -0.11 -0.04 3.22 3.20 3gz5B1 ASP 96 H 0.02 0.19 -0.45 -0.55 8.40 7.61 3gz5B1 ASP 96 HA 0.35 0.10 0.85 -0.75 4.63 5.17 3gz5B1 ASP 96 HB2 0.09 0.01 -0.23 -0.04 2.71 2.54 3gz5B1 ASP 96 HB3 0.07 0.17 -0.03 -0.04 2.70 2.88 3gz5B1 ALA 97 H 0.18 0.12 0.12 -0.55 8.40 8.28 3gz5B1 ALA 97 HA 0.04 0.16 0.31 -0.75 4.34 4.10 3gz5B1 ALA 97 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3gz5B1 ARG 98 H 0.13 -0.01 -0.13 -0.55 8.46 7.89 3gz5B1 ARG 98 HA 0.06 0.10 0.48 -0.75 4.34 4.22 3gz5B1 ARG 98 HB2 0.13 -0.01 -0.06 -0.04 1.90 1.93 3gz5B1 ARG 98 HB3 0.09 0.04 0.01 -0.04 1.80 1.90 3gz5B1 ARG 98 HG2 0.08 0.03 0.00 -0.04 1.67 1.74 3gz5B1 ARG 98 HG3 0.13 -0.13 0.04 -0.04 1.67 1.68 3gz5B1 ARG 98 HD2 0.13 0.02 -0.02 -0.04 3.22 3.31 3gz5B1 ARG 98 HD3 0.14 0.06 -0.01 -0.04 3.22 3.37 3gz5B1 GLY 99 H 0.09 0.24 -0.39 -0.55 8.43 7.82 3gz5B1 GLY 99 HA2 0.11 0.04 0.21 -0.51 4.01 3.86 3gz5B1 GLY 99 HA3 0.13 0.10 0.47 -0.51 4.01 4.20 3gz5B1 TRP 100 H 0.32 0.10 0.13 -0.55 7.97 7.97 3gz5B1 TRP 100 HA 0.03 0.07 0.58 -0.75 4.62 4.54 3gz5B1 TRP 100 HB2 0.02 -0.00 0.17 -0.04 3.23 3.38 3gz5B1 TRP 100 HB3 0.02 0.01 -0.03 -0.04 3.23 3.19 3gz5B1 TRP 100 HD1 0.02 0.02 0.02 -0.04 7.22 7.24 3gz5B1 TRP 100 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 3gz5B1 TRP 100 HE3 0.02 0.02 -0.32 -0.04 7.59 7.27 3gz5B1 TRP 100 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3gz5B1 TRP 100 HZ3 0.01 -0.01 -0.22 -0.04 7.13 6.86 3gz5B1 TRP 100 HH2 0.01 0.07 -0.15 -0.04 7.19 7.07 3gz5B1 SER 101 H -0.05 0.42 0.35 -0.55 8.46 8.63 3gz5B1 SER 101 HA 0.23 0.18 0.71 -0.75 4.49 4.86 3gz5B1 SER 101 HB2 0.05 0.07 0.00 -0.04 3.95 4.03 3gz5B1 SER 101 HB3 0.08 0.02 -0.21 -0.04 3.93 3.79 3gz5B1 VAL 102 H 0.14 0.93 0.36 -0.55 8.24 9.12 3gz5B1 VAL 102 HA 0.11 0.26 1.14 -0.75 4.13 4.89 3gz5B1 VAL 102 HB 0.14 0.00 0.05 -0.04 2.12 2.27 3gz5B1 VAL 102 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.79 3gz5B1 VAL 102 HG23 0.39 -0.02 -0.21 -0.04 0.95 1.07 3gz5B1 THR 103 H 0.02 0.84 0.35 -0.55 8.28 8.95 3gz5B1 THR 103 HA -0.00 0.27 1.02 -0.75 4.39 4.92 3gz5B1 THR 103 HB -0.05 -0.02 -0.18 -0.04 4.32 4.03 3gz5B1 THR 103 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 3gz5B1 VAL 104 H 0.03 0.68 0.32 -0.55 8.24 8.72 3gz5B1 VAL 104 HA -0.02 0.11 1.03 -0.75 4.13 4.50 3gz5B1 VAL 104 HB 0.11 -0.02 0.26 -0.04 2.12 2.42 3gz5B1 VAL 104 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.81 3gz5B1 VAL 104 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 3gz5B1 CYS 105 H -0.07 0.89 0.49 -0.55 8.50 9.27 3gz5B1 CYS 105 HA 0.04 0.21 0.91 -0.75 4.58 4.98 3gz5B1 CYS 105 HB2 -0.04 -0.05 -0.05 -0.04 2.97 2.80 3gz5B1 CYS 105 HB3 -0.04 -0.07 0.10 -0.04 2.97 2.93 3gz5B1 TYR 106 H 0.17 0.62 0.43 -0.55 8.29 8.96 3gz5B1 TYR 106 HA -0.00 -0.03 1.01 -0.75 4.56 4.78 3gz5B1 TYR 106 HB2 -0.03 0.07 0.11 -0.04 3.06 3.18 3gz5B1 TYR 106 HB3 -0.02 0.09 -0.09 -0.04 2.98 2.92 3gz5B1 TYR 106 HD2 -0.04 0.12 -0.26 -0.04 7.15 6.93 3gz5B1 TYR 106 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.62 3gz5B1 THR 107 H 0.12 0.81 0.36 -0.55 8.28 9.02 3gz5B1 THR 107 HA 0.16 0.21 0.99 -0.75 4.39 5.00 3gz5B1 THR 107 HB 0.23 -0.01 0.06 -0.04 4.32 4.55 3gz5B1 THR 107 HG23 0.37 0.02 -0.01 -0.04 1.22 1.55 3gz5B1 ALA 108 H 0.20 0.76 0.37 -0.55 8.40 9.18 3gz5B1 ALA 108 HA 0.23 0.22 0.79 -0.75 4.34 4.82 3gz5B1 ALA 108 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.42 3gz5B1 LEU 109 H 0.27 0.60 0.26 -0.55 8.37 8.96 3gz5B1 LEU 109 HA 0.29 0.34 0.91 -0.75 4.35 5.14 3gz5B1 LEU 109 HB2 0.26 -0.06 -0.05 -0.04 1.64 1.75 3gz5B1 LEU 109 HB3 0.22 0.01 -0.31 -0.04 1.64 1.52 3gz5B1 LEU 109 HG 0.23 -0.06 -0.42 -0.04 1.64 1.35 3gz5B1 LEU 109 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.61 3gz5B1 LEU 109 HD23 0.20 0.03 -0.02 -0.04 0.89 1.05 3gz5B1 MET 110 H 0.25 0.55 0.29 -0.55 8.47 9.01 3gz5B1 MET 110 HA 0.21 0.17 0.53 -0.75 4.52 4.68 3gz5B1 MET 110 HB2 0.18 -0.04 0.13 -0.04 2.15 2.37 3gz5B1 MET 110 HB3 0.19 -0.00 -0.10 -0.04 2.03 2.08 3gz5B1 MET 110 HG2 0.42 -0.04 -0.24 -0.04 2.63 2.73 3gz5B1 MET 110 HG3 0.31 0.04 -0.48 -0.04 2.56 2.39 3gz5B1 MET 110 HE3 0.42 -0.01 -0.20 -0.04 2.10 2.28 3gz5B1 SER 111 H 0.15 0.11 0.11 -0.55 8.46 8.28 3gz5B1 SER 111 HA 0.09 0.32 0.60 -0.75 4.49 4.75 3gz5B1 SER 111 HB2 0.11 -0.09 -0.24 -0.04 3.95 3.70 3gz5B1 SER 111 HB3 0.13 0.27 -0.17 -0.04 3.93 4.13 3gz5B1 TYR 112 H 0.07 0.26 0.20 -0.55 8.29 8.27 3gz5B1 TYR 112 HA -0.38 0.13 0.34 -0.75 4.56 3.90 3gz5B1 TYR 112 HB2 -0.46 0.06 0.05 -0.04 3.06 2.67 3gz5B1 TYR 112 HB3 -0.27 -0.02 0.17 -0.04 2.98 2.83 3gz5B1 TYR 112 HD2 -0.91 -0.01 -0.11 -0.04 7.15 6.08 3gz5B1 TYR 112 HE2 -0.38 0.03 -0.06 -0.04 6.85 6.39 3gz5B1 GLN 113 H 0.07 0.12 -0.08 -0.55 8.47 8.04 3gz5B1 GLN 113 HA -0.15 0.06 0.49 -0.75 4.36 4.01 3gz5B1 GLN 113 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 3gz5B1 GLN 113 HB3 0.03 0.08 0.03 -0.04 2.02 2.12 3gz5B1 GLN 113 HG2 0.16 -0.03 -0.02 -0.04 2.40 2.47 3gz5B1 GLN 113 HG3 0.09 0.05 0.02 -0.04 2.39 2.50 3gz5B1 GLN 113 HE21 0.03 0.05 -0.07 -0.04 6.97 6.94 3gz5B1 GLN 113 HE22 0.16 -0.00 -0.05 -0.04 7.69 7.76 3gz5B1 ALA 114 H 0.04 0.13 -0.36 -0.55 8.40 7.67 3gz5B1 ALA 114 HA 0.04 0.07 0.48 -0.75 4.34 4.18 3gz5B1 ALA 114 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 3gz5B1 CYS 115 H 0.02 0.09 -0.39 -0.55 8.50 7.67 3gz5B1 CYS 115 HA 0.03 0.27 0.88 -0.75 4.58 5.01 3gz5B1 CYS 115 HB2 0.05 0.22 0.04 -0.04 2.97 3.24 3gz5B1 CYS 115 HB3 0.11 -0.04 -0.31 -0.04 2.97 2.69 3gz5B1 GLN 116 H -0.13 0.38 0.20 -0.55 8.47 8.37 3gz5B1 GLN 116 HA -0.06 0.10 0.58 -0.75 4.36 4.22 3gz5B1 GLN 116 HB2 -1.02 0.08 0.10 -0.04 2.15 1.27 3gz5B1 GLN 116 HB3 -0.42 -0.06 0.05 -0.04 2.02 1.55 3gz5B1 GLN 116 HG2 -0.22 -0.02 -0.04 -0.04 2.40 2.07 3gz5B1 GLN 116 HG3 -0.10 -0.01 -0.13 -0.04 2.39 2.10 3gz5B1 GLN 116 HE21 0.04 0.09 0.02 -0.04 6.97 7.07 3gz5B1 GLN 116 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 3gz5B1 ILE 117 H -0.05 0.21 -0.23 -0.55 8.25 7.63 3gz5B1 ILE 117 HA -0.02 0.04 0.56 -0.75 4.18 4.02 3gz5B1 ILE 117 HB 0.00 0.00 0.02 -0.04 1.89 1.87 3gz5B1 ILE 117 HG12 -0.01 0.19 -0.16 -0.04 1.49 1.47 3gz5B1 ILE 117 HG13 -0.00 0.03 -0.22 -0.04 1.21 0.98 3gz5B1 ILE 117 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 3gz5B1 ILE 117 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 3gz5B1 GLN 118 H -0.01 0.46 -0.59 -0.55 8.47 7.78 3gz5B1 GLN 118 HA -0.01 0.11 0.79 -0.75 4.36 4.50 3gz5B1 GLN 118 HB2 -0.00 0.24 0.08 -0.04 2.15 2.43 3gz5B1 GLN 118 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 3gz5B1 GLN 118 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 3gz5B1 GLN 118 HG3 0.00 -0.11 -0.40 -0.04 2.39 1.84 3gz5B1 GLN 118 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 3gz5B1 GLN 118 HE22 0.01 -0.10 -0.02 -0.04 7.69 7.54 3gz5B1 ILE 119 H -0.02 -0.05 -0.13 -0.55 8.25 7.50 3gz5B1 ILE 119 HA -0.03 0.21 0.75 -0.75 4.18 4.35 3gz5B1 ILE 119 HB -0.04 0.28 -0.11 -0.04 1.89 1.97 3gz5B1 ILE 119 HG12 -0.11 0.07 0.01 -0.04 1.49 1.42 3gz5B1 ILE 119 HG13 -0.09 0.21 0.03 -0.04 1.21 1.32 3gz5B1 ILE 119 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3gz5B1 ILE 119 HD13 -0.33 -0.05 -0.18 -0.04 0.88 0.28 3gz5B1 ALA 120 H -0.01 0.05 0.11 -0.55 8.40 7.99 3gz5B1 ALA 120 HA -0.00 0.11 0.68 -0.75 4.34 4.38 3gz5B1 ALA 120 HB3 0.00 0.01 0.13 -0.04 1.41 1.50 3gz5B1 SER 121 H -0.00 0.07 -0.16 -0.55 8.46 7.82 3gz5B1 SER 121 HA 0.01 0.06 0.21 -0.75 4.49 4.01 3gz5B1 SER 121 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 3gz5B1 SER 121 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 3gz5B1 VAL 122 H 0.01 0.54 -0.82 -0.55 8.24 7.41 3gz5B1 VAL 122 HA 0.01 0.05 0.89 -0.75 4.13 4.33 3gz5B1 VAL 122 HB -0.00 0.16 0.08 -0.04 2.12 2.31 3gz5B1 VAL 122 HG13 0.01 -0.06 -0.04 -0.04 0.97 0.83 3gz5B1 VAL 122 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.66 3gz5B1 SER 123 H 0.03 0.10 0.16 -0.55 8.46 8.21 3gz5B1 SER 123 HA 0.09 0.28 0.53 -0.75 4.49 4.63 3gz5B1 SER 123 HB2 0.09 0.01 0.08 -0.04 3.95 4.08 3gz5B1 SER 123 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 3gz5B1 ASP 124 H 0.04 0.07 -0.01 -0.55 8.40 7.95 3gz5B1 ASP 124 HA -0.03 0.22 0.92 -0.75 4.63 4.98 3gz5B1 ASP 124 HB2 -0.18 0.04 0.24 -0.04 2.71 2.77 3gz5B1 ASP 124 HB3 -0.07 -0.03 0.05 -0.04 2.70 2.60 3gz5B1 VAL 125 H 0.13 0.22 -0.28 -0.55 8.24 7.76 3gz5B1 VAL 125 HA 0.26 0.30 0.96 -0.75 4.13 4.89 3gz5B1 VAL 125 HB -0.01 0.05 0.11 -0.04 2.12 2.23 3gz5B1 VAL 125 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.73 3gz5B1 VAL 125 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.79 3gz5B1 LYS 126 H 0.21 0.57 0.23 -0.55 8.42 8.87 3gz5B1 LYS 126 HA -0.14 0.15 0.85 -0.75 4.32 4.42 3gz5B1 LYS 126 HB2 -0.09 0.09 -0.32 -0.04 1.87 1.52 3gz5B1 LYS 126 HB3 -0.44 -0.06 -0.11 -0.04 1.79 1.14 3gz5B1 LYS 126 HG2 -1.11 0.10 -0.34 -0.04 1.46 0.07 3gz5B1 LYS 126 HG3 -0.40 -0.01 0.05 -0.04 1.46 1.06 3gz5B1 LYS 126 HD2 -0.43 0.03 -0.05 -0.04 1.69 1.20 3gz5B1 LYS 126 HD3 -1.44 -0.05 -0.11 -0.04 1.68 0.04 3gz5B1 LYS 126 HE2 -0.99 -0.05 -0.03 -0.04 2.99 1.88 3gz5B1 LYS 126 HE3 -1.31 0.05 -0.03 -0.04 2.99 1.66 3gz5B1 TRP 127 H -0.01 0.17 0.10 -0.55 7.97 7.68 3gz5B1 TRP 127 HA 0.03 0.12 0.63 -0.75 4.62 4.65 3gz5B1 TRP 127 HB2 0.02 -0.00 0.11 -0.04 3.23 3.32 3gz5B1 TRP 127 HB3 0.09 -0.03 -0.16 -0.04 3.23 3.09 3gz5B1 TRP 127 HD1 -0.18 0.01 -0.03 -0.04 7.22 6.98 3gz5B1 TRP 127 HE1 -0.24 0.01 -0.13 -0.04 10.20 9.80 3gz5B1 TRP 127 HE3 0.10 -0.02 -0.61 -0.04 7.59 7.02 3gz5B1 TRP 127 HZ2 0.01 0.03 -0.24 -0.04 7.44 7.20 3gz5B1 TRP 127 HZ3 0.07 0.18 -0.22 -0.04 7.13 7.11 3gz5B1 TRP 127 HH2 0.08 0.03 -0.42 -0.04 7.19 6.83 3gz5B1 TRP 128 H 0.43 0.68 0.26 -0.55 7.97 8.79 3gz5B1 TRP 128 HA 0.01 0.22 0.90 -0.75 4.62 5.01 3gz5B1 TRP 128 HB2 -0.03 0.05 0.08 -0.04 3.23 3.28 3gz5B1 TRP 128 HB3 -0.07 0.00 -0.08 -0.04 3.23 3.04 3gz5B1 TRP 128 HD1 -0.21 0.12 -0.00 -0.04 7.22 7.09 3gz5B1 TRP 128 HE1 -1.67 0.00 -0.15 -0.04 10.20 8.34 3gz5B1 TRP 128 HE3 -0.14 -0.02 -0.03 -0.04 7.59 7.36 3gz5B1 TRP 128 HZ2 -1.27 0.02 -0.08 -0.04 7.44 6.07 3gz5B1 TRP 128 HZ3 -0.15 -0.02 -0.04 -0.04 7.13 6.87 3gz5B1 TRP 128 HH2 -0.25 -0.01 -0.04 -0.04 7.19 6.85 3gz5B1 PRO 129 HA 0.12 0.20 0.65 -0.51 4.44 4.90 3gz5B1 PRO 129 HB2 0.11 -0.19 0.12 -0.04 2.28 2.28 3gz5B1 PRO 129 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 3gz5B1 PRO 129 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 3gz5B1 PRO 129 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 3gz5B1 PRO 129 HD2 0.27 0.08 0.21 -0.04 3.68 4.19 3gz5B1 PRO 129 HD3 0.02 0.27 0.18 -0.04 3.65 4.09 3gz5B1 LEU 130 H 0.13 0.64 0.33 -0.55 8.37 8.93 3gz5B1 LEU 130 HA 0.15 0.06 0.33 -0.75 4.35 4.14 3gz5B1 LEU 130 HB2 0.22 0.04 0.01 -0.04 1.64 1.87 3gz5B1 LEU 130 HB3 0.11 -0.02 0.15 -0.04 1.64 1.84 3gz5B1 LEU 130 HG 0.10 -0.00 -0.22 -0.04 1.64 1.47 3gz5B1 LEU 130 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.05 3gz5B1 LEU 130 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 3gz5B1 ALA 131 H 0.07 0.10 -0.16 -0.55 8.40 7.86 3gz5B1 ALA 131 HA 0.04 0.08 0.33 -0.75 4.34 4.04 3gz5B1 ALA 131 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3gz5B1 ASP 132 H 0.08 0.05 -0.27 -0.55 8.40 7.72 3gz5B1 ASP 132 HA 0.03 0.05 0.44 -0.75 4.63 4.40 3gz5B1 ASP 132 HB2 0.20 0.18 0.08 -0.04 2.71 3.13 3gz5B1 ASP 132 HB3 0.13 0.01 -0.07 -0.04 2.70 2.73 3gz5B1 VAL 133 H 0.05 0.48 -0.20 -0.55 8.24 8.03 3gz5B1 VAL 133 HA -0.19 0.00 0.36 -0.75 4.13 3.55 3gz5B1 VAL 133 HB 0.05 0.11 0.13 -0.04 2.12 2.37 3gz5B1 VAL 133 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3gz5B1 VAL 133 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 3gz5B1 LEU 134 H 0.02 0.58 -0.11 -0.55 8.37 8.30 3gz5B1 LEU 134 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 3gz5B1 LEU 134 HB2 0.02 0.12 0.07 -0.04 1.64 1.80 3gz5B1 LEU 134 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 3gz5B1 LEU 134 HG 0.05 0.23 -0.01 -0.04 1.64 1.87 3gz5B1 LEU 134 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3gz5B1 LEU 134 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 3gz5B1 GLN 135 H -0.03 0.34 -0.65 -0.55 8.47 7.59 3gz5B1 GLN 135 HA -0.02 0.14 0.87 -0.75 4.36 4.60 3gz5B1 GLN 135 HB2 -0.01 0.08 0.09 -0.04 2.15 2.26 3gz5B1 GLN 135 HB3 -0.02 -0.07 0.18 -0.04 2.02 2.07 3gz5B1 GLN 135 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 3gz5B1 GLN 135 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 3gz5B1 GLN 135 HE21 0.00 -0.05 -0.11 -0.04 6.97 6.77 3gz5B1 GLN 135 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.59 3gz5B1 MET 136 H -0.08 0.52 -0.09 -0.55 8.47 8.28 3gz5B1 MET 136 HA -0.10 0.16 0.83 -0.75 4.52 4.66 3gz5B1 MET 136 HB2 -0.21 0.12 0.15 -0.04 2.15 2.18 3gz5B1 MET 136 HB3 -0.19 -0.06 -0.09 -0.04 2.03 1.66 3gz5B1 MET 136 HG2 -0.31 -0.02 0.00 -0.04 2.63 2.26 3gz5B1 MET 136 HG3 -0.24 0.08 -0.14 -0.04 2.56 2.22 3gz5B1 MET 136 HE3 -1.51 -0.01 -0.07 -0.04 2.10 0.47 3gz5B1 PRO 137 HA -0.05 0.12 0.74 -0.51 4.44 4.73 3gz5B1 PRO 137 HB2 -0.02 -0.00 0.12 -0.04 2.28 2.33 3gz5B1 PRO 137 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3gz5B1 PRO 137 HG2 -0.00 -0.01 0.17 -0.04 2.03 2.14 3gz5B1 PRO 137 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 3gz5B1 PRO 137 HD2 -0.07 0.06 0.15 -0.04 3.68 3.78 3gz5B1 PRO 137 HD3 -0.05 0.18 0.21 -0.04 3.65 3.95 3gz5B1 LEU 138 H -0.08 0.21 0.03 -0.55 8.37 7.98 3gz5B1 LEU 138 HA -0.06 0.24 0.61 -0.75 4.35 4.38 3gz5B1 LEU 138 HB2 -0.05 -0.19 0.03 -0.04 1.64 1.39 3gz5B1 LEU 138 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.62 3gz5B1 LEU 138 HG -0.07 0.14 -0.12 -0.04 1.64 1.55 3gz5B1 LEU 138 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 3gz5B1 LEU 138 HD23 -0.09 0.00 -0.25 -0.04 0.89 0.51 3gz5B1 ALA 139 H -0.17 0.57 0.22 -0.55 8.40 8.48 3gz5B1 ALA 139 HA -0.95 -0.00 0.50 -0.75 4.34 3.13 3gz5B1 ALA 139 HB3 -0.38 0.01 0.03 -0.04 1.41 1.03 3gz5B1 PHE 140 H -2.59 0.09 0.20 -0.55 8.34 5.49 3gz5B1 PHE 140 HA -0.56 0.11 0.41 -0.75 4.62 3.83 3gz5B1 PHE 140 HB2 -0.60 -0.01 -0.12 -0.04 3.15 2.38 3gz5B1 PHE 140 HB3 -0.17 0.04 0.15 -0.04 3.06 3.03 3gz5B1 PHE 140 HD2 -0.30 0.10 -0.07 -0.04 7.28 6.98 3gz5B1 PHE 140 HE2 0.06 -0.00 -0.05 -0.04 7.38 7.34 3gz5B1 PHE 140 HZ 0.10 0.07 -0.11 -0.04 7.32 7.35 3gz5B1 ASP 141 H 0.11 0.12 0.15 -0.55 8.40 8.22 3gz5B1 ASP 141 HA -0.02 0.25 0.86 -0.75 4.63 4.97 3gz5B1 ASP 141 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 3gz5B1 ASP 141 HB3 0.02 0.06 0.03 -0.04 2.70 2.78 3gz5B1 HIS 142 H 0.02 0.63 -0.12 -0.55 8.41 8.41 3gz5B1 HIS 142 HA -0.01 -0.02 0.29 -0.75 4.63 4.13 3gz5B1 HIS 142 HB2 -0.02 0.25 0.07 -0.04 3.26 3.52 3gz5B1 HIS 142 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.16 3gz5B1 HIS 142 HD2 -0.01 -0.17 -0.13 -0.04 6.97 6.62 3gz5B1 HIS 142 HE1 0.04 0.18 -0.09 -0.04 7.75 7.83 3gz5B1 LEU 143 H 0.02 0.25 -0.22 -0.55 8.37 7.88 3gz5B1 LEU 143 HA 0.02 0.10 0.51 -0.75 4.35 4.23 3gz5B1 LEU 143 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 3gz5B1 LEU 143 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.61 3gz5B1 LEU 143 HG 0.01 -0.07 -0.23 -0.04 1.64 1.31 3gz5B1 LEU 143 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3gz5B1 LEU 143 HD23 -0.01 0.05 0.02 -0.04 0.89 0.90 3gz5B1 GLN 144 H 0.03 0.25 -0.25 -0.55 8.47 7.95 3gz5B1 GLN 144 HA 0.02 0.08 0.44 -0.75 4.36 4.14 3gz5B1 GLN 144 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3gz5B1 GLN 144 HB3 0.02 0.11 0.12 -0.04 2.02 2.22 3gz5B1 GLN 144 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 3gz5B1 GLN 144 HG3 0.01 0.01 0.04 -0.04 2.39 2.42 3gz5B1 GLN 144 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3gz5B1 GLN 144 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3gz5B1 LEU 145 H 0.04 0.33 -0.09 -0.55 8.37 8.11 3gz5B1 LEU 145 HA 0.02 0.03 0.47 -0.75 4.35 4.11 3gz5B1 LEU 145 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 3gz5B1 LEU 145 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3gz5B1 LEU 145 HG 0.02 0.06 -0.08 -0.04 1.64 1.61 3gz5B1 LEU 145 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3gz5B1 LEU 145 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3gz5B1 ILE 146 H 0.03 0.57 -0.19 -0.55 8.25 8.11 3gz5B1 ILE 146 HA 0.07 -0.01 0.51 -0.75 4.18 4.00 3gz5B1 ILE 146 HB 0.04 0.14 0.18 -0.04 1.89 2.20 3gz5B1 ILE 146 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 3gz5B1 ILE 146 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 3gz5B1 ILE 146 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 3gz5B1 ILE 146 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3gz5B1 GLU 147 H 0.05 0.58 -0.07 -0.55 8.60 8.61 3gz5B1 GLU 147 HA 0.07 0.02 0.42 -0.75 4.29 4.04 3gz5B1 GLU 147 HB2 0.03 0.10 0.15 -0.04 2.09 2.34 3gz5B1 GLU 147 HB3 0.03 -0.03 0.01 -0.04 1.99 1.95 3gz5B1 GLU 147 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 3gz5B1 GLU 147 HG3 0.03 0.27 0.11 -0.04 2.34 2.72 3gz5B1 GLN 148 H 0.05 0.50 -0.19 -0.55 8.47 8.27 3gz5B1 GLN 148 HA 0.04 0.04 0.58 -0.75 4.36 4.26 3gz5B1 GLN 148 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 3gz5B1 GLN 148 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 3gz5B1 GLN 148 HG2 0.03 0.00 -0.10 -0.04 2.40 2.29 3gz5B1 GLN 148 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 3gz5B1 GLN 148 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 3gz5B1 GLN 148 HE22 0.01 0.05 -0.06 -0.04 7.69 7.65 3gz5B1 ALA 149 H 0.10 0.63 -0.06 -0.55 8.40 8.53 3gz5B1 ALA 149 HA 0.13 -0.01 0.46 -0.75 4.34 4.17 3gz5B1 ALA 149 HB3 0.30 0.02 0.14 -0.04 1.41 1.83 3gz5B1 ARG 150 H 0.19 0.73 -0.08 -0.55 8.46 8.75 3gz5B1 ARG 150 HA -0.17 -0.01 0.41 -0.75 4.34 3.82 3gz5B1 ARG 150 HB2 0.19 -0.02 0.07 -0.04 1.90 2.09 3gz5B1 ARG 150 HB3 0.08 0.08 0.13 -0.04 1.80 2.06 3gz5B1 ARG 150 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 3gz5B1 ARG 150 HG3 -0.02 0.04 -0.20 -0.04 1.67 1.45 3gz5B1 ARG 150 HD2 -0.20 -0.04 0.09 -0.04 3.22 3.03 3gz5B1 ARG 150 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.07 3gz5B1 GLU 151 H 0.04 0.46 -0.24 -0.55 8.60 8.31 3gz5B1 GLU 151 HA -0.00 0.05 0.58 -0.75 4.29 4.17 3gz5B1 GLU 151 HB2 0.03 0.16 0.25 -0.04 2.09 2.48 3gz5B1 GLU 151 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.87 3gz5B1 GLU 151 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 3gz5B1 GLU 151 HG3 0.02 0.17 0.08 -0.04 2.34 2.57 3gz5B1 ARG 152 H 0.04 0.59 -0.04 -0.55 8.46 8.50 3gz5B1 ARG 152 HA 0.03 0.04 0.71 -0.75 4.34 4.37 3gz5B1 ARG 152 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 3gz5B1 ARG 152 HB3 0.06 0.04 0.08 -0.04 1.80 1.94 3gz5B1 ARG 152 HG2 0.06 -0.06 -0.03 -0.04 1.67 1.61 3gz5B1 ARG 152 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 3gz5B1 ARG 152 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.22 3gz5B1 ARG 152 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 3gz5B1 LEU 153 H -0.03 0.59 -0.14 -0.55 8.37 8.24 3gz5B1 LEU 153 HA -0.06 -0.03 0.41 -0.75 4.35 3.91 3gz5B1 LEU 153 HB2 -0.22 0.20 0.16 -0.04 1.64 1.74 3gz5B1 LEU 153 HB3 -0.24 -0.04 -0.06 -0.04 1.64 1.26 3gz5B1 LEU 153 HG -0.29 0.09 -0.05 -0.04 1.64 1.36 3gz5B1 LEU 153 HD13 -0.60 -0.02 -0.06 -0.04 0.93 0.21 3gz5B1 LEU 153 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3gz5B1 THR 154 H -0.06 0.41 -0.23 -0.55 8.28 7.84 3gz5B1 THR 154 HA -0.08 0.02 0.46 -0.75 4.39 4.04 3gz5B1 THR 154 HB -0.02 0.13 0.19 -0.04 4.32 4.58 3gz5B1 THR 154 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 3gz5B1 GLN 155 H 0.02 0.41 -0.16 -0.55 8.47 8.20 3gz5B1 GLN 155 HA 0.10 0.02 0.50 -0.75 4.36 4.23 3gz5B1 GLN 155 HB2 0.09 0.12 0.13 -0.04 2.15 2.45 3gz5B1 GLN 155 HB3 0.20 -0.05 0.04 -0.04 2.02 2.17 3gz5B1 GLN 155 HG2 0.05 0.19 0.12 -0.04 2.40 2.72 3gz5B1 GLN 155 HG3 0.07 -0.04 0.04 -0.04 2.39 2.42 3gz5B1 GLN 155 HE21 0.21 -0.02 0.00 -0.04 6.97 7.12 3gz5B1 GLN 155 HE22 0.20 0.00 0.01 -0.04 7.69 7.86 3gz5B1 LYS 156 H 0.03 0.55 -0.13 -0.55 8.42 8.31 3gz5B1 LYS 156 HA 0.11 0.03 0.48 -0.75 4.32 4.19 3gz5B1 LYS 156 HB2 -0.05 0.16 0.08 -0.04 1.87 2.02 3gz5B1 LYS 156 HB3 -0.02 -0.14 -0.07 -0.04 1.79 1.52 3gz5B1 LYS 156 HG2 0.05 0.22 -0.04 -0.04 1.46 1.65 3gz5B1 LYS 156 HG3 0.02 -0.06 -0.11 -0.04 1.46 1.27 3gz5B1 LYS 156 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 3gz5B1 LYS 156 HD3 0.10 0.00 -0.06 -0.04 1.68 1.68 3gz5B1 LYS 156 HE2 0.09 0.01 -0.07 -0.04 2.99 2.98 3gz5B1 LYS 156 HE3 0.15 -0.03 -0.10 -0.04 2.99 2.97 3gz5B1 ALA 157 H -0.06 0.59 -0.21 -0.55 8.40 8.16 3gz5B1 ALA 157 HA -0.19 -0.01 0.45 -0.75 4.34 3.84 3gz5B1 ALA 157 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 3gz5B1 LEU 158 H -0.00 0.28 -0.48 -0.55 8.37 7.62 3gz5B1 LEU 158 HA -0.13 0.01 0.61 -0.75 4.35 4.08 3gz5B1 LEU 158 HB2 -0.15 0.16 0.20 -0.04 1.64 1.81 3gz5B1 LEU 158 HB3 -0.81 -0.10 0.02 -0.04 1.64 0.71 3gz5B1 LEU 158 HG -0.09 0.15 0.00 -0.04 1.64 1.66 3gz5B1 LEU 158 HD13 -0.09 -0.02 -0.00 -0.04 0.93 0.78 3gz5B1 LEU 158 HD23 -0.14 -0.03 0.02 -0.04 0.89 0.70 3gz5B1 TYR 159 H 0.16 0.32 -0.08 -0.55 8.29 8.14 3gz5B1 TYR 159 HA 0.24 0.23 0.97 -0.75 4.56 5.24 3gz5B1 TYR 159 HB2 0.09 0.04 0.03 -0.04 3.06 3.18 3gz5B1 TYR 159 HB3 0.11 0.04 0.14 -0.04 2.98 3.24 3gz5B1 TYR 159 HD2 0.08 0.19 -0.17 -0.04 7.15 7.20 3gz5B1 TYR 159 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.71 3gz5B1 SER 160 H 0.29 0.46 0.07 -0.55 8.46 8.73 3gz5B1 SER 160 HA 0.30 0.08 0.61 -0.75 4.49 4.73 3gz5B1 SER 160 HB2 0.16 0.10 0.25 -0.04 3.95 4.42 3gz5B1 SER 160 HB3 0.18 0.09 -0.11 -0.04 3.93 4.04 3gz5B1 LEU 161 H 0.15 0.28 0.11 -0.55 8.37 8.37 3gz5B1 LEU 161 HA 0.36 0.22 0.75 -0.75 4.35 4.92 3gz5B1 LEU 161 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 3gz5B1 LEU 161 HB3 0.06 -0.08 0.12 -0.04 1.64 1.70 3gz5B1 LEU 161 HG 0.17 0.03 -0.21 -0.04 1.64 1.60 3gz5B1 LEU 161 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3gz5B1 LEU 161 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 3gz5B1 VAL 162 H 0.08 0.18 -0.11 -0.55 8.24 7.84 3gz5B1 VAL 162 HA 0.11 0.04 0.38 -0.75 4.13 3.90 3gz5B1 VAL 162 HB -0.06 0.05 -0.03 -0.04 2.12 2.03 3gz5B1 VAL 162 HG13 -0.60 -0.01 -0.20 -0.04 0.97 0.12 3gz5B1 VAL 162 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 3gz5B1 PRO 163 HA -0.15 0.06 0.38 -0.51 4.44 4.22 3gz5B1 PRO 163 HB2 -0.53 0.02 -0.18 -0.04 2.28 1.55 3gz5B1 PRO 163 HB3 -0.37 0.02 -0.10 -0.04 2.02 1.53 3gz5B1 PRO 163 HG2 -0.91 0.09 -0.10 -0.04 2.03 1.06 3gz5B1 PRO 163 HG3 -0.33 0.06 -0.15 -0.04 2.03 1.57 3gz5B1 PRO 163 HD2 -0.16 0.11 -0.32 -0.04 3.68 3.27 3gz5B1 PRO 163 HD3 -0.13 0.11 -0.32 -0.04 3.65 3.27 3gz5B1 GLY 164 H -0.13 0.61 -0.49 -0.55 8.43 7.87 3gz5B1 GLY 164 HA2 -0.45 -0.03 0.32 -0.51 4.01 3.34 3gz5B1 GLY 164 HA3 -0.35 0.05 0.22 -0.51 4.01 3.43 3gz5B1 PHE 165 H -0.09 0.53 -0.35 -0.55 8.34 7.88 3gz5B1 PHE 165 HA 0.08 0.05 0.34 -0.75 4.62 4.34 3gz5B1 PHE 165 HB2 -0.05 0.13 -0.01 -0.04 3.15 3.18 3gz5B1 PHE 165 HB3 0.12 -0.00 -0.08 -0.04 3.06 3.06 3gz5B1 PHE 165 HD2 -0.05 0.05 -0.00 -0.04 7.28 7.24 3gz5B1 PHE 165 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.29 3gz5B1 PHE 165 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 3gz5B1 ALA 166 H 0.03 0.38 -0.41 -0.55 8.40 7.86 3gz5B1 ALA 166 HA 0.14 0.19 0.45 -0.75 4.34 4.37 3gz5B1 ALA 166 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.36 3gz5B1 LEU 167 H 0.01 0.48 -0.47 -0.55 8.37 7.84 3gz5B1 LEU 167 HA 0.10 0.05 0.78 -0.75 4.35 4.52 3gz5B1 LEU 167 HB2 -0.13 0.14 -0.01 -0.04 1.64 1.60 3gz5B1 LEU 167 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 3gz5B1 LEU 167 HG -0.21 0.04 -0.15 -0.04 1.64 1.29 3gz5B1 LEU 167 HD13 -0.61 -0.03 -0.14 -0.04 0.93 0.11 3gz5B1 LEU 167 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 3gz5B1 SER 168 H 0.14 0.05 0.17 -0.55 8.46 8.28 3gz5B1 SER 168 HA 0.14 0.09 0.75 -0.75 4.49 4.72 3gz5B1 SER 168 HB2 0.10 0.11 0.09 -0.04 3.95 4.21 3gz5B1 SER 168 HB3 0.11 -0.16 0.12 -0.04 3.93 3.96 3gz5B1 GLU 169 H 0.12 0.12 0.17 -0.55 8.60 8.47 3gz5B1 GLU 169 HA 0.12 0.07 0.69 -0.75 4.29 4.42 3gz5B1 GLU 169 HB2 0.13 0.02 0.13 -0.04 2.09 2.32 3gz5B1 GLU 169 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 3gz5B1 GLU 169 HG2 0.03 -0.00 0.09 -0.04 2.34 2.42 3gz5B1 GLU 169 HG3 -0.05 0.04 0.23 -0.04 2.34 2.52 3gz5B1 PRO 170 HA -0.15 0.15 0.46 -0.51 4.44 4.39 3gz5B1 PRO 170 HB2 -0.13 -0.09 -0.16 -0.04 2.28 1.86 3gz5B1 PRO 170 HB3 -0.11 -0.00 -0.15 -0.04 2.02 1.72 3gz5B1 PRO 170 HG2 -0.02 0.00 -0.05 -0.04 2.03 1.92 3gz5B1 PRO 170 HG3 -0.04 0.00 -0.02 -0.04 2.03 1.93 3gz5B1 PRO 170 HD2 0.02 0.09 0.33 -0.04 3.68 4.08 3gz5B1 PRO 170 HD3 -0.01 0.08 0.12 -0.04 3.65 3.80 3gz5B1 PHE 171 H -0.65 0.56 0.38 -0.55 8.34 8.08 3gz5B1 PHE 171 HA 0.06 0.18 0.92 -0.75 4.62 5.02 3gz5B1 PHE 171 HB2 0.06 -0.11 0.13 -0.04 3.15 3.19 3gz5B1 PHE 171 HB3 0.05 0.27 0.01 -0.04 3.06 3.35 3gz5B1 PHE 171 HD2 0.05 0.14 -0.33 -0.04 7.28 7.10 3gz5B1 PHE 171 HE2 -0.06 -0.04 -0.15 -0.04 7.38 7.09 3gz5B1 PHE 171 HZ -0.08 -0.01 -0.19 -0.04 7.32 6.99 3gz5B1 THR 172 H 0.26 0.09 0.20 -0.55 8.28 8.29 3gz5B1 THR 172 HA 0.26 0.46 0.93 -0.75 4.39 5.29 3gz5B1 THR 172 HB 0.14 -0.03 0.18 -0.04 4.32 4.57 3gz5B1 THR 172 HG23 0.07 0.08 -0.07 -0.04 1.22 1.26 3gz5B1 LEU 173 H 0.27 0.25 0.20 -0.55 8.37 8.54 3gz5B1 LEU 173 HA 0.18 0.09 0.53 -0.75 4.35 4.40 3gz5B1 LEU 173 HB2 0.11 0.06 0.14 -0.04 1.64 1.91 3gz5B1 LEU 173 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 3gz5B1 LEU 173 HG -0.01 -0.02 0.06 -0.04 1.64 1.62 3gz5B1 LEU 173 HD13 -0.42 0.02 -0.02 -0.04 0.93 0.46 3gz5B1 LEU 173 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3gz5B1 PRO 174 HA 0.05 0.09 0.66 -0.51 4.44 4.72 3gz5B1 PRO 174 HB2 0.05 0.04 -0.02 -0.04 2.28 2.30 3gz5B1 PRO 174 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 3gz5B1 PRO 174 HG2 0.05 0.13 0.07 -0.04 2.03 2.23 3gz5B1 PRO 174 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 3gz5B1 PRO 174 HD2 0.12 0.03 0.12 -0.04 3.68 3.91 3gz5B1 PRO 174 HD3 0.11 0.11 0.14 -0.04 3.65 3.97 3gz5B1 GLU 175 H 0.10 0.12 -0.30 -0.55 8.60 7.97 3gz5B1 GLU 175 HA 0.05 0.08 0.52 -0.75 4.29 4.18 3gz5B1 GLU 175 HB2 0.14 0.22 0.17 -0.04 2.09 2.58 3gz5B1 GLU 175 HB3 0.03 0.04 -0.02 -0.04 1.99 2.01 3gz5B1 GLU 175 HG2 0.09 0.04 0.06 -0.04 2.34 2.49 3gz5B1 GLU 175 HG3 0.10 -0.05 0.08 -0.04 2.34 2.44 3gz5B1 LEU 176 H 0.05 0.37 -0.16 -0.55 8.37 8.09 3gz5B1 LEU 176 HA -0.20 0.07 0.29 -0.75 4.35 3.75 3gz5B1 LEU 176 HB2 -0.17 0.04 0.04 -0.04 1.64 1.50 3gz5B1 LEU 176 HB3 0.13 0.07 0.13 -0.04 1.64 1.94 3gz5B1 LEU 176 HG 0.20 0.01 -0.25 -0.04 1.64 1.56 3gz5B1 LEU 176 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.65 3gz5B1 LEU 176 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3gz5B1 GLN 177 H 0.05 0.56 -0.10 -0.55 8.47 8.44 3gz5B1 GLN 177 HA -0.84 0.04 0.42 -0.75 4.36 3.23 3gz5B1 GLN 177 HB2 -0.05 0.03 0.11 -0.04 2.15 2.20 3gz5B1 GLN 177 HB3 -0.06 0.07 0.16 -0.04 2.02 2.15 3gz5B1 GLN 177 HG2 -0.22 0.01 -0.21 -0.04 2.40 1.95 3gz5B1 GLN 177 HG3 -0.65 -0.03 -0.02 -0.04 2.39 1.65 3gz5B1 GLN 177 HE21 -0.04 -0.09 0.06 -0.04 6.97 6.85 3gz5B1 GLN 177 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 3gz5B1 HIS 178 H -0.00 0.47 -0.32 -0.55 8.41 8.02 3gz5B1 HIS 178 HA -0.14 -0.01 0.40 -0.75 4.63 4.13 3gz5B1 HIS 178 HB2 -0.07 0.05 0.13 -0.04 3.26 3.33 3gz5B1 HIS 178 HB3 -0.11 0.07 0.12 -0.04 3.20 3.24 3gz5B1 HIS 178 HD2 -0.06 -0.03 0.03 -0.04 6.97 6.86 3gz5B1 HIS 178 HE1 0.08 0.08 0.00 -0.04 7.75 7.86 3gz5B1 VAL 179 H -0.27 0.54 -0.14 -0.55 8.24 7.82 3gz5B1 VAL 179 HA -0.69 -0.01 0.39 -0.75 4.13 3.07 3gz5B1 VAL 179 HB -0.28 0.08 -0.05 -0.04 2.12 1.82 3gz5B1 VAL 179 HG13 -0.38 0.00 -0.12 -0.04 0.97 0.43 3gz5B1 VAL 179 HG23 -0.75 0.07 -0.05 -0.04 0.95 0.18 3gz5B1 HIS 180 H -0.05 0.46 -0.24 -0.55 8.41 8.03 3gz5B1 HIS 180 HA -0.20 0.03 0.47 -0.75 4.63 4.18 3gz5B1 HIS 180 HB2 -0.46 0.07 0.16 -0.04 3.26 3.00 3gz5B1 HIS 180 HB3 -0.27 0.02 0.02 -0.04 3.20 2.92 3gz5B1 HIS 180 HD2 0.00 0.34 0.19 -0.04 6.97 7.45 3gz5B1 HIS 180 HE1 0.04 -0.13 -0.05 -0.04 7.75 7.56 3gz5B1 GLU 181 H -0.21 0.54 -0.07 -0.55 8.60 8.31 3gz5B1 GLU 181 HA -0.14 0.15 0.48 -0.75 4.29 4.03 3gz5B1 GLU 181 HB2 -0.18 0.09 0.16 -0.04 2.09 2.11 3gz5B1 GLU 181 HB3 -0.10 -0.06 -0.12 -0.04 1.99 1.67 3gz5B1 GLU 181 HG2 -0.13 0.05 0.15 -0.04 2.34 2.37 3gz5B1 GLU 181 HG3 -0.21 0.15 0.07 -0.04 2.34 2.31 3gz5B1 VAL 182 H -0.35 0.63 -0.12 -0.55 8.24 7.86 3gz5B1 VAL 182 HA -0.15 -0.01 0.36 -0.75 4.13 3.58 3gz5B1 VAL 182 HB -0.21 0.15 0.11 -0.04 2.12 2.12 3gz5B1 VAL 182 HG13 -0.01 -0.04 -0.05 -0.04 0.97 0.84 3gz5B1 VAL 182 HG23 -0.32 0.06 0.00 -0.04 0.95 0.65 3gz5B1 LEU 183 H -0.18 0.37 -0.36 -0.55 8.37 7.65 3gz5B1 LEU 183 HA -0.12 0.01 0.39 -0.75 4.35 3.87 3gz5B1 LEU 183 HB2 -0.19 0.11 0.14 -0.04 1.64 1.66 3gz5B1 LEU 183 HB3 -0.15 -0.03 -0.09 -0.04 1.64 1.32 3gz5B1 LEU 183 HG -0.21 0.07 0.00 -0.04 1.64 1.46 3gz5B1 LEU 183 HD13 -0.27 -0.00 -0.11 -0.04 0.93 0.50 3gz5B1 LEU 183 HD23 -0.22 -0.03 -0.07 -0.04 0.89 0.53 3gz5B1 LEU 184 H -0.11 0.46 -0.08 -0.55 8.37 8.09 3gz5B1 LEU 184 HA -0.07 0.09 0.68 -0.75 4.35 4.30 3gz5B1 LEU 184 HB2 -0.09 0.05 0.11 -0.04 1.64 1.68 3gz5B1 LEU 184 HB3 -0.07 -0.06 0.11 -0.04 1.64 1.58 3gz5B1 LEU 184 HG -0.08 0.15 0.03 -0.04 1.64 1.71 3gz5B1 LEU 184 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3gz5B1 LEU 184 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 3gz5B1 GLY 185 H -0.08 0.26 -0.48 -0.55 8.43 7.58 3gz5B1 GLY 185 HA2 -0.05 0.00 0.26 -0.51 4.01 3.71 3gz5B1 GLY 185 HA3 -0.04 -0.00 0.40 -0.51 4.01 3.86 3gz5B1 LYS 186 H -0.07 0.33 -0.19 -0.55 8.42 7.94 3gz5B1 LYS 186 HA -0.04 0.12 0.75 -0.75 4.32 4.40 3gz5B1 LYS 186 HB2 -0.04 0.15 -0.33 -0.04 1.87 1.61 3gz5B1 LYS 186 HB3 -0.06 -0.06 -0.09 -0.04 1.79 1.54 3gz5B1 LYS 186 HG2 -0.04 0.12 -0.05 -0.04 1.46 1.44 3gz5B1 LYS 186 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.32 3gz5B1 LYS 186 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.52 3gz5B1 LYS 186 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.50 3gz5B1 LYS 186 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 3gz5B1 LYS 186 HE3 -0.05 0.06 -0.03 -0.04 2.99 2.93 3gz5B1 PRO 187 HA -0.05 -0.02 0.54 -0.51 4.44 4.40 3gz5B1 PRO 187 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.22 3gz5B1 PRO 187 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 3gz5B1 PRO 187 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3gz5B1 PRO 187 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3gz5B1 PRO 187 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 3gz5B1 PRO 187 HD3 -0.02 0.19 0.13 -0.04 3.65 3.90 3gz5B1 ILE 188 H -0.09 0.08 0.20 -0.55 8.25 7.89 3gz5B1 ILE 188 HA -0.08 0.30 0.95 -0.75 4.18 4.60 3gz5B1 ILE 188 HB -0.14 -0.11 0.09 -0.04 1.89 1.69 3gz5B1 ILE 188 HG12 -0.27 0.02 0.01 -0.04 1.49 1.21 3gz5B1 ILE 188 HG13 -0.26 -0.13 -0.33 -0.04 1.21 0.45 3gz5B1 ILE 188 HG23 -0.13 0.09 -0.14 -0.04 0.93 0.70 3gz5B1 ILE 188 HD13 -0.72 0.01 -0.05 -0.04 0.88 0.08 3gz5B1 GLN 189 H -0.06 0.23 0.09 -0.55 8.47 8.18 3gz5B1 GLN 189 HA -0.03 0.13 0.45 -0.75 4.36 4.15 3gz5B1 GLN 189 HB2 -0.02 -0.09 0.11 -0.04 2.15 2.12 3gz5B1 GLN 189 HB3 -0.03 0.13 0.06 -0.04 2.02 2.14 3gz5B1 GLN 189 HG2 -0.02 -0.13 0.20 -0.04 2.40 2.41 3gz5B1 GLN 189 HG3 -0.03 0.05 0.09 -0.04 2.39 2.47 3gz5B1 GLN 189 HE21 -0.05 0.20 0.02 -0.04 6.97 7.10 3gz5B1 GLN 189 HE22 -0.04 -0.05 0.03 -0.04 7.69 7.59 3gz5B1 GLY 190 H -0.02 0.35 0.27 -0.55 8.43 8.48 3gz5B1 GLY 190 HA2 0.03 0.06 0.26 -0.51 4.01 3.85 3gz5B1 GLY 190 HA3 0.01 0.10 0.35 -0.51 4.01 3.97 3gz5B1 LYS 191 H 0.01 0.08 -0.26 -0.55 8.42 7.69 3gz5B1 LYS 191 HA 0.01 0.11 0.47 -0.75 4.32 4.15 3gz5B1 LYS 191 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 3gz5B1 LYS 191 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 3gz5B1 LYS 191 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 3gz5B1 LYS 191 HG3 -0.01 0.01 -0.20 -0.04 1.46 1.22 3gz5B1 LYS 191 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 3gz5B1 LYS 191 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 3gz5B1 LYS 191 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 3gz5B1 LYS 191 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3gz5B1 SER 192 H 0.00 0.12 0.02 -0.55 8.46 8.06 3gz5B1 SER 192 HA -0.03 0.10 0.63 -0.75 4.49 4.44 3gz5B1 SER 192 HB2 -0.00 0.06 0.15 -0.04 3.95 4.12 3gz5B1 SER 192 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 3gz5B1 PHE 193 H 0.11 0.47 -0.15 -0.55 8.34 8.21 3gz5B1 PHE 193 HA -0.17 0.08 0.32 -0.75 4.62 4.09 3gz5B1 PHE 193 HB2 -0.13 -0.00 -0.06 -0.04 3.15 2.91 3gz5B1 PHE 193 HB3 -0.11 0.07 0.02 -0.04 3.06 3.00 3gz5B1 PHE 193 HD2 -0.19 0.00 -0.06 -0.04 7.28 7.00 3gz5B1 PHE 193 HE2 -0.42 0.07 -0.08 -0.04 7.38 6.90 3gz5B1 PHE 193 HZ -0.77 0.03 -0.17 -0.04 7.32 6.38 3gz5B1 ARG 194 H 0.05 0.53 -0.04 -0.55 8.46 8.45 3gz5B1 ARG 194 HA -0.22 -0.02 0.47 -0.75 4.34 3.82 3gz5B1 ARG 194 HB2 -0.01 0.07 0.20 -0.04 1.90 2.12 3gz5B1 ARG 194 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 3gz5B1 ARG 194 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.60 3gz5B1 ARG 194 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 3gz5B1 ARG 194 HD2 0.03 0.07 -0.03 -0.04 3.22 3.25 3gz5B1 ARG 194 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3gz5B1 ARG 195 H -0.06 0.44 -0.28 -0.55 8.46 8.00 3gz5B1 ARG 195 HA -0.06 -0.01 0.50 -0.75 4.34 4.01 3gz5B1 ARG 195 HB2 -0.04 -0.02 0.16 -0.04 1.90 1.96 3gz5B1 ARG 195 HB3 -0.05 0.15 0.26 -0.04 1.80 2.11 3gz5B1 ARG 195 HG2 -0.05 0.03 -0.14 -0.04 1.67 1.47 3gz5B1 ARG 195 HG3 -0.03 -0.04 -0.04 -0.04 1.67 1.52 3gz5B1 ARG 195 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3gz5B1 ARG 195 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 3gz5B1 ARG 196 H -0.17 0.60 -0.08 -0.55 8.46 8.26 3gz5B1 ARG 196 HA -0.08 0.02 0.48 -0.75 4.34 4.01 3gz5B1 ARG 196 HB2 -0.32 0.08 0.14 -0.04 1.90 1.76 3gz5B1 ARG 196 HB3 -0.68 0.00 -0.05 -0.04 1.80 1.03 3gz5B1 ARG 196 HG2 -0.39 -0.02 0.00 -0.04 1.67 1.22 3gz5B1 ARG 196 HG3 -0.17 -0.05 -0.01 -0.04 1.67 1.40 3gz5B1 ARG 196 HD2 -0.19 -0.02 -0.04 -0.04 3.22 2.92 3gz5B1 ARG 196 HD3 -0.25 -0.07 -0.07 -0.04 3.22 2.79 3gz5B1 VAL 197 H -0.37 0.68 -0.01 -0.55 8.24 7.99 3gz5B1 VAL 197 HA -0.12 0.01 0.37 -0.75 4.13 3.64 3gz5B1 VAL 197 HB -0.36 0.07 0.17 -0.04 2.12 1.96 3gz5B1 VAL 197 HG13 -0.28 -0.03 -0.15 -0.04 0.97 0.47 3gz5B1 VAL 197 HG23 -0.84 0.03 -0.05 -0.04 0.95 0.06 3gz5B1 GLU 198 H -0.14 0.65 -0.07 -0.55 8.60 8.49 3gz5B1 GLU 198 HA -0.09 -0.05 0.31 -0.75 4.29 3.71 3gz5B1 GLU 198 HB2 -0.06 0.13 0.15 -0.04 2.09 2.27 3gz5B1 GLU 198 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 3gz5B1 GLU 198 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 3gz5B1 GLU 198 HG3 -0.10 0.11 0.09 -0.04 2.34 2.41 3gz5B1 GLN 199 H -0.03 0.35 -0.38 -0.55 8.47 7.86 3gz5B1 GLN 199 HA -0.00 0.07 0.55 -0.75 4.36 4.22 3gz5B1 GLN 199 HB2 0.04 0.11 0.15 -0.04 2.15 2.42 3gz5B1 GLN 199 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 3gz5B1 GLN 199 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3gz5B1 GLN 199 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.24 3gz5B1 GLN 199 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.83 3gz5B1 GLN 199 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 3gz5B1 ALA 200 H 0.05 0.55 -0.01 -0.55 8.40 8.43 3gz5B1 ALA 200 HA -0.27 0.01 0.48 -0.75 4.34 3.80 3gz5B1 ALA 200 HB3 -0.40 0.00 0.05 -0.04 1.41 1.03 3gz5B1 ASP 201 H -0.13 0.36 -0.29 -0.55 8.40 7.80 3gz5B1 ASP 201 HA -0.08 0.00 0.28 -0.75 4.63 4.08 3gz5B1 ASP 201 HB2 -0.06 0.12 -0.35 -0.04 2.71 2.39 3gz5B1 ASP 201 HB3 -0.09 0.21 0.05 -0.04 2.70 2.83 3gz5B1 LEU 202 H -0.16 0.06 -0.01 -0.55 8.37 7.70 3gz5B1 LEU 202 HA -0.12 0.20 0.66 -0.75 4.35 4.34 3gz5B1 LEU 202 HB2 -0.20 -0.01 -0.08 -0.04 1.64 1.31 3gz5B1 LEU 202 HB3 -0.13 -0.07 -0.01 -0.04 1.64 1.39 3gz5B1 LEU 202 HG -0.62 0.16 -0.49 -0.04 1.64 0.65 3gz5B1 LEU 202 HD13 -0.60 -0.01 -0.09 -0.04 0.93 0.19 3gz5B1 LEU 202 HD23 -0.19 -0.00 -0.19 -0.04 0.89 0.47 3gz5B1 LEU 203 H -0.10 0.06 0.04 -0.55 8.37 7.82 3gz5B1 LEU 203 HA -0.03 0.27 0.98 -0.75 4.35 4.82 3gz5B1 LEU 203 HB2 -0.19 -0.04 -0.02 -0.04 1.64 1.34 3gz5B1 LEU 203 HB3 -0.08 0.03 -0.11 -0.04 1.64 1.44 3gz5B1 LEU 203 HG -0.14 -0.06 -0.15 -0.04 1.64 1.26 3gz5B1 LEU 203 HD13 -0.36 -0.00 -0.12 -0.04 0.93 0.40 3gz5B1 LEU 203 HD23 0.08 0.03 -0.22 -0.04 0.89 0.74 3gz5B1 ILE 204 H 0.00 0.76 0.25 -0.55 8.25 8.71 3gz5B1 ILE 204 HA 0.03 0.16 0.83 -0.75 4.18 4.45 3gz5B1 ILE 204 HB -0.01 -0.07 0.07 -0.04 1.89 1.83 3gz5B1 ILE 204 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 3gz5B1 ILE 204 HG13 0.00 -0.01 -0.26 -0.04 1.21 0.91 3gz5B1 ILE 204 HG23 -0.02 0.00 -0.24 -0.04 0.93 0.63 3gz5B1 ILE 204 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 3gz5B1 ASP 205 H 0.07 0.21 0.05 -0.55 8.40 8.18 3gz5B1 ASP 205 HA -0.36 0.09 0.66 -0.75 4.63 4.27 3gz5B1 ASP 205 HB2 0.10 0.03 0.08 -0.04 2.71 2.88 3gz5B1 ASP 205 HB3 -0.04 0.04 0.11 -0.04 2.70 2.78 3gz5B1 THR 206 H -0.28 0.73 0.40 -0.55 8.28 8.58 3gz5B1 THR 206 HA -0.08 0.12 0.52 -0.75 4.39 4.19 3gz5B1 THR 206 HB -0.16 0.03 0.19 -0.04 4.32 4.34 3gz5B1 THR 206 HG23 -0.07 -0.01 -0.01 -0.04 1.22 1.09 3gz5B1 GLY 207 H -0.19 0.07 -0.11 -0.55 8.43 7.66 3gz5B1 GLY 207 HA2 -0.09 -0.01 0.29 -0.51 4.01 3.69 3gz5B1 GLY 207 HA3 -0.07 0.18 0.70 -0.51 4.01 4.31 3gz5B1 LEU 208 H -0.12 -0.04 -0.38 -0.55 8.37 7.28 3gz5B1 LEU 208 HA -0.06 0.18 0.68 -0.75 4.35 4.39 3gz5B1 LEU 208 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 3gz5B1 LEU 208 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 3gz5B1 LEU 208 HG -0.07 -0.00 -0.08 -0.04 1.64 1.45 3gz5B1 LEU 208 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3gz5B1 LEU 208 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.70 3gz5B1 LYS 209 H -0.04 0.21 0.15 -0.55 8.42 8.18 3gz5B1 LYS 209 HA -0.06 0.34 0.71 -0.75 4.32 4.55 3gz5B1 LYS 209 HB2 -0.03 -0.05 -0.11 -0.04 1.87 1.65 3gz5B1 LYS 209 HB3 -0.03 -0.01 -0.30 -0.04 1.79 1.41 3gz5B1 LYS 209 HG2 -0.04 -0.04 -0.25 -0.04 1.46 1.09 3gz5B1 LYS 209 HG3 -0.03 -0.00 -0.13 -0.04 1.46 1.26 3gz5B1 LYS 209 HD2 -0.04 0.06 -0.20 -0.04 1.69 1.47 3gz5B1 LYS 209 HD3 -0.07 0.08 -0.44 -0.04 1.68 1.22 3gz5B1 LYS 209 HE2 -0.07 0.24 -0.36 -0.04 2.99 2.76 3gz5B1 LYS 209 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 3gz5B1 ARG 210 H -0.02 0.74 0.15 -0.55 8.46 8.78 3gz5B1 ARG 210 HA -0.00 0.10 0.73 -0.75 4.34 4.41 3gz5B1 ARG 210 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 3gz5B1 ARG 210 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 3gz5B1 ARG 210 HG2 0.02 0.09 -0.23 -0.04 1.67 1.51 3gz5B1 ARG 210 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.59 3gz5B1 ARG 210 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.14 3gz5B1 ARG 210 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3gz5B1 THR 211 H -0.00 0.13 -0.03 -0.55 8.28 7.83 3gz5B1 THR 211 HA 0.00 0.42 0.66 -0.75 4.39 4.72 3gz5B1 THR 211 HB -0.00 -0.04 -0.18 -0.04 4.32 4.06 3gz5B1 THR 211 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 3gz5B1 GLY 214 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 3gz5B1 GLY 214 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.74 3gz5B1 ARG 215 H 0.00 0.30 -0.39 -0.55 8.46 7.81 3gz5B1 ARG 215 HA -0.00 0.17 0.80 -0.75 4.34 4.56 3gz5B1 ARG 215 HB2 0.00 0.01 -0.15 -0.04 1.90 1.72 3gz5B1 ARG 215 HB3 0.01 -0.05 -0.10 -0.04 1.80 1.61 3gz5B1 ARG 215 HG2 0.00 0.05 -0.07 -0.04 1.67 1.61 3gz5B1 ARG 215 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 3gz5B1 ARG 215 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 3gz5B1 ARG 215 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3gz5B1 PRO 216 HA -0.00 0.04 0.18 -0.51 4.44 4.14 3gz5B1 PRO 216 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 3gz5B1 PRO 216 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 3gz5B1 PRO 216 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 3gz5B1 PRO 216 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 3gz5B1 PRO 216 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 3gz5B1 PRO 216 HD3 -0.00 0.16 0.13 -0.04 3.65 3.89 3gz5B1 ALA 217 H 0.01 0.79 0.30 -0.55 8.40 8.95 3gz5B1 ALA 217 HA 0.02 0.07 0.61 -0.75 4.34 4.28 3gz5B1 ALA 217 HB3 0.05 0.01 0.14 -0.04 1.41 1.56 3gz5B1 ASN 218 H -0.00 0.10 0.20 -0.55 8.53 8.28 3gz5B1 ASN 218 HA -0.18 0.30 0.62 -0.75 4.76 4.76 3gz5B1 ASN 218 HB2 -0.10 -0.09 0.12 -0.04 2.88 2.78 3gz5B1 ASN 218 HB3 -0.70 -0.01 -0.00 -0.04 2.79 2.03 3gz5B1 ASN 218 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 3gz5B1 ASN 218 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.62 3gz5B1 LEU 219 H -0.27 0.42 0.21 -0.55 8.37 8.19 3gz5B1 LEU 219 HA -0.12 0.21 0.59 -0.75 4.35 4.28 3gz5B1 LEU 219 HB2 -0.14 -0.11 -0.01 -0.04 1.64 1.34 3gz5B1 LEU 219 HB3 -0.11 0.02 -0.13 -0.04 1.64 1.38 3gz5B1 LEU 219 HG -0.06 0.05 -0.39 -0.04 1.64 1.19 3gz5B1 LEU 219 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 3gz5B1 LEU 219 HD23 0.00 0.02 -0.33 -0.04 0.89 0.55 3gz5B1 TYR 220 H -0.19 0.77 0.37 -0.55 8.29 8.69 3gz5B1 TYR 220 HA -0.21 0.28 1.13 -0.75 4.56 5.01 3gz5B1 TYR 220 HB2 -0.53 0.01 -0.00 -0.04 3.06 2.50 3gz5B1 TYR 220 HB3 -0.28 0.03 -0.06 -0.04 2.98 2.63 3gz5B1 TYR 220 HD2 -0.07 0.07 -0.31 -0.04 7.15 6.80 3gz5B1 TYR 220 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 3gz5B1 CYS 221 H -0.09 0.56 0.35 -0.55 8.50 8.77 3gz5B1 CYS 221 HA -0.25 0.12 0.88 -0.75 4.58 4.57 3gz5B1 CYS 221 HB2 -0.05 -0.03 0.00 -0.04 2.97 2.86 3gz5B1 CYS 221 HB3 -0.03 0.12 0.03 -0.04 2.97 3.06 3gz5B1 LEU 222 H 0.00 0.16 0.08 -0.55 8.37 8.07 3gz5B1 LEU 222 HA -0.01 0.13 0.78 -0.75 4.35 4.50 3gz5B1 LEU 222 HB2 -0.08 -0.02 0.04 -0.04 1.64 1.54 3gz5B1 LEU 222 HB3 -0.13 0.17 -0.07 -0.04 1.64 1.56 3gz5B1 LEU 222 HG 0.18 -0.04 -0.10 -0.04 1.64 1.64 3gz5B1 LEU 222 HD13 -1.04 -0.01 -0.19 -0.04 0.93 -0.36 3gz5B1 LEU 222 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 3gz5B1 LYS 223 H -0.01 0.64 0.29 -0.55 8.42 8.79 3gz5B1 LYS 223 HA 0.04 0.11 0.65 -0.75 4.32 4.37 3gz5B1 LYS 223 HB2 -0.00 0.10 0.16 -0.04 1.87 2.09 3gz5B1 LYS 223 HB3 0.03 -0.15 0.03 -0.04 1.79 1.67 3gz5B1 LYS 223 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 3gz5B1 LYS 223 HG3 -0.01 -0.01 -0.25 -0.04 1.46 1.15 3gz5B1 LYS 223 HD2 -0.03 0.09 0.04 -0.04 1.69 1.76 3gz5B1 LYS 223 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.58 3gz5B1 LYS 223 HE2 -0.01 -0.08 -0.13 -0.04 2.99 2.73 3gz5B1 LYS 223 HE3 -0.02 -0.02 -0.45 -0.04 2.99 2.46 3gz5B1 PRO 224 HA 0.20 0.12 0.50 -0.51 4.44 4.74 3gz5B1 PRO 224 HB2 0.08 -0.03 0.08 -0.04 2.28 2.37 3gz5B1 PRO 224 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 3gz5B1 PRO 224 HG2 0.06 0.03 0.11 -0.04 2.03 2.18 3gz5B1 PRO 224 HG3 0.08 0.08 0.11 -0.04 2.03 2.26 3gz5B1 PRO 224 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 3gz5B1 PRO 224 HD3 0.07 0.26 0.19 -0.04 3.65 4.13 3gz5B1 ASP 225 H 0.08 0.13 -0.24 -0.55 8.40 7.82 3gz5B1 ASP 225 HA 0.11 0.05 0.25 -0.75 4.63 4.29 3gz5B1 ASP 225 HB2 0.09 0.01 0.10 -0.04 2.71 2.87 3gz5B1 ASP 225 HB3 0.06 -0.01 0.07 -0.04 2.70 2.78 3gz5B1 THR 226 H 0.13 0.51 -0.61 -0.55 8.28 7.77 3gz5B1 THR 226 HA 0.08 0.02 0.47 -0.75 4.39 4.21 3gz5B1 THR 226 HB 0.21 0.08 -0.00 -0.04 4.32 4.56 3gz5B1 THR 226 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 3gz5B1 ALA 227 H 0.31 0.49 -0.10 -0.55 8.40 8.56 3gz5B1 ALA 227 HA 0.44 0.01 0.25 -0.75 4.34 4.28 3gz5B1 ALA 227 HB3 0.18 0.00 0.09 -0.04 1.41 1.64 3gz5B1 SER 228 H 0.16 0.10 -0.27 -0.55 8.46 7.90 3gz5B1 SER 228 HA 0.11 0.17 0.78 -0.75 4.49 4.80 3gz5B1 SER 228 HB2 0.05 -0.02 0.07 -0.04 3.95 4.00 3gz5B1 SER 228 HB3 0.07 -0.06 -0.00 -0.04 3.93 3.90 3gz5B1 TYR 229 H 0.20 0.27 -0.11 -0.55 8.29 8.10 3gz5B1 TYR 229 HA -0.04 -0.01 0.45 -0.75 4.56 4.21 3gz5B1 TYR 229 HB2 -0.05 0.04 0.06 -0.04 3.06 3.07 3gz5B1 TYR 229 HB3 -0.08 -0.06 0.12 -0.04 2.98 2.91 3gz5B1 TYR 229 HD2 -0.27 -0.05 -0.27 -0.04 7.15 6.52 3gz5B1 TYR 229 HE2 -0.85 -0.03 -0.13 -0.04 6.85 5.79 3gz5B1 ARG 230 H -0.57 0.14 0.23 -0.55 8.46 7.71 3gz5B1 ARG 230 HA -0.01 0.29 1.03 -0.75 4.34 4.90 3gz5B1 ARG 230 HB2 -0.14 -0.11 0.09 -0.04 1.90 1.70 3gz5B1 ARG 230 HB3 -0.00 0.13 0.03 -0.04 1.80 1.92 3gz5B1 ARG 230 HG2 -0.02 0.11 -0.29 -0.04 1.67 1.43 3gz5B1 ARG 230 HG3 -0.02 -0.09 -0.05 -0.04 1.67 1.47 3gz5B1 ARG 230 HD2 0.10 -0.03 -0.08 -0.04 3.22 3.17 3gz5B1 ARG 230 HD3 0.10 0.18 -0.02 -0.04 3.22 3.44 3gz5B1 PHE 231 H 0.18 0.51 0.17 -0.55 8.34 8.65 3gz5B1 PHE 231 HA 0.08 -0.03 0.63 -0.75 4.62 4.54 3gz5B1 PHE 231 HB2 0.17 0.11 0.03 -0.04 3.15 3.43 3gz5B1 PHE 231 HB3 0.12 -0.05 0.05 -0.04 3.06 3.14 3gz5B1 PHE 231 HD2 0.17 -0.01 -0.25 -0.04 7.28 7.15 3gz5B1 PHE 231 HE2 0.03 0.04 -0.18 -0.04 7.38 7.22 3gz5B1 PHE 231 HZ -0.13 -0.06 -0.26 -0.04 7.32 6.83 3gz5B1 LEU 232 H 0.18 0.05 0.17 -0.55 8.37 8.22 3gz5B1 LEU 232 HA 0.07 0.14 0.61 -0.75 4.35 4.43 3gz5B1 LEU 232 HB2 0.07 -0.04 0.18 -0.04 1.64 1.81 3gz5B1 LEU 232 HB3 0.07 -0.02 -0.00 -0.04 1.64 1.64 3gz5B1 LEU 232 HG 0.00 0.01 0.06 -0.04 1.64 1.67 3gz5B1 LEU 232 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 3gz5B1 LEU 232 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3gz5B1 ARG 233 H 0.18 0.01 0.03 -0.55 8.46 8.12 3gz5B1 ARG 233 HA 0.15 0.10 0.82 -0.75 4.34 4.66 3gz5B1 ARG 233 HB2 0.02 0.17 -0.01 -0.04 1.90 2.04 3gz5B1 ARG 233 HB3 0.06 -0.03 0.08 -0.04 1.80 1.87 3gz5B1 ARG 233 HG2 0.04 -0.00 0.02 -0.04 1.67 1.69 3gz5B1 ARG 233 HG3 0.08 -0.08 0.06 -0.04 1.67 1.69 3gz5B1 ARG 233 HD2 0.00 0.13 -0.00 -0.04 3.22 3.31 3gz5B1 ARG 233 HD3 0.05 -0.00 0.02 -0.04 3.22 3.25 3gz5B1 ASN 234 H 0.09 0.03 0.12 -0.55 8.53 8.22 3gz5B1 ASN 234 HA -0.51 0.32 0.49 -0.75 4.76 4.30 3gz5B1 ASN 234 HB2 -0.27 0.03 0.08 -0.04 2.88 2.68 3gz5B1 ASN 234 HB3 -0.30 0.01 0.09 -0.04 2.79 2.55 3gz5B1 ASN 234 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.87 3gz5B1 ASN 234 HD22 -0.08 0.09 -0.07 -0.04 7.74 7.65 3gz5B1 LEU 235 H -0.26 0.25 0.21 -0.55 8.37 8.02 3gz5B1 LEU 235 HA -0.16 0.09 0.28 -0.75 4.35 3.81 3gz5B1 LEU 235 HB2 -0.09 0.23 0.17 -0.04 1.64 1.91 3gz5B1 LEU 235 HB3 -0.10 -0.03 0.13 -0.04 1.64 1.61 3gz5B1 LEU 235 HG 0.04 -0.06 0.01 -0.04 1.64 1.59 3gz5B1 LEU 235 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 3gz5B1 LEU 235 HD23 -0.08 -0.04 0.01 -0.04 0.89 0.75