============================================================================= 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. TYR 11 0.840 22.637 45.182 62.112 -99.200 -91.000 PHE 16 1.000 21.141 36.250 64.600 -99.200 -91.000 TYR 36 0.840 26.568 27.440 41.609 -99.200 -91.000 TRP 46 1.040 34.019 25.479 49.406 -99.200 -91.000 TRP6 46 1.020 34.621 27.564 48.433 -99.200 -91.000 HIS 47 0.900 31.327 19.140 54.452 -99.200 -91.000 PHE 48 1.000 30.396 25.699 52.060 -99.200 -91.000 TYR 68 0.840 36.266 32.176 72.070 -99.200 -91.000 PHE 70 1.000 31.475 36.894 73.441 -99.200 -91.000 HIS 79 0.900 18.038 27.789 57.985 -99.200 -91.000 PHE 83 1.000 30.871 30.188 55.652 -99.200 -91.000 TRP 92 1.040 38.873 19.417 46.861 -99.200 -91.000 TRP6 92 1.020 36.935 18.624 47.966 -99.200 -91.000 PHE 106 1.000 37.898 21.633 31.544 -99.200 -91.000 PHE 121 1.000 52.424 27.877 38.008 -99.200 -91.000 PHE 122 1.000 48.013 29.830 40.096 -99.200 -91.000 HIS 125 0.900 49.500 28.471 47.520 -99.200 -91.000 HIS 133 0.900 49.351 25.274 56.583 -99.200 -91.000 TRP 135 1.040 45.887 28.792 47.978 -99.200 -91.000 TRP6 135 1.020 45.607 26.831 46.700 -99.200 -91.000 TYR 140 0.840 38.420 33.896 57.621 -99.200 -91.000 PHE 146 1.000 26.184 32.596 54.004 -99.200 -91.000 PHE 162 1.000 34.503 28.835 65.658 -99.200 -91.000 PHE 171 1.000 28.551 19.426 64.003 -99.200 -91.000 TYR 178 0.840 36.176 18.582 54.520 -99.200 -91.000 HIS 188 0.900 14.336 37.552 59.024 -99.200 -91.000 HIS 189 0.900 16.508 43.491 63.163 -99.200 -91.000 PHE 194 1.000 18.807 47.599 72.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hznG1 ALA 0 HA -0.01 -0.05 0.05 -0.75 4.34 3.59 3hznG1 ALA 0 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 3hznG1 ASP 2 HA -0.00 -0.13 0.33 -0.75 4.63 4.08 3hznG1 ASP 2 HB2 -0.00 0.01 -0.06 -0.04 2.71 2.61 3hznG1 ASP 2 HB3 -0.00 0.14 0.09 -0.04 2.70 2.89 3hznG1 ILE 3 H -0.01 0.10 0.17 -0.55 8.25 7.96 3hznG1 ILE 3 HA -0.01 0.21 0.28 -0.75 4.18 3.91 3hznG1 ILE 3 HB -0.01 0.06 0.09 -0.04 1.89 1.99 3hznG1 ILE 3 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.41 3hznG1 ILE 3 HG13 -0.01 -0.05 0.07 -0.04 1.21 1.17 3hznG1 ILE 3 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.85 3hznG1 ILE 3 HD13 -0.02 0.04 -0.02 -0.04 0.88 0.84 3hznG1 VAL 4 H -0.00 0.07 -0.08 -0.55 8.24 7.68 3hznG1 VAL 4 HA -0.00 0.11 0.49 -0.75 4.13 3.97 3hznG1 VAL 4 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 3hznG1 VAL 4 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3hznG1 VAL 4 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 3hznG1 SER 5 H -0.00 0.12 -0.32 -0.55 8.46 7.71 3hznG1 SER 5 HA -0.00 0.02 0.38 -0.75 4.49 4.13 3hznG1 SER 5 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.87 3hznG1 SER 5 HB3 -0.00 0.36 0.15 -0.04 3.93 4.39 3hznG1 VAL 6 H -0.01 0.26 -0.23 -0.55 8.24 7.71 3hznG1 VAL 6 HA -0.01 0.08 0.38 -0.75 4.13 3.82 3hznG1 VAL 6 HB -0.02 0.10 0.14 -0.04 2.12 2.30 3hznG1 VAL 6 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.71 3hznG1 VAL 6 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 3hznG1 ALA 7 H -0.01 0.35 -0.21 -0.55 8.40 7.99 3hznG1 ALA 7 HA -0.01 0.02 0.28 -0.75 4.34 3.88 3hznG1 ALA 7 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 3hznG1 LEU 8 H 0.00 0.43 -0.24 -0.55 8.37 8.01 3hznG1 LEU 8 HA 0.01 0.03 0.46 -0.75 4.35 4.10 3hznG1 LEU 8 HB2 0.00 0.09 0.08 -0.04 1.64 1.78 3hznG1 LEU 8 HB3 0.00 -0.07 0.07 -0.04 1.64 1.61 3hznG1 LEU 8 HG 0.00 0.05 0.01 -0.04 1.64 1.66 3hznG1 LEU 8 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 3hznG1 LEU 8 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3hznG1 GLN 9 H 0.01 0.29 -0.32 -0.55 8.47 7.90 3hznG1 GLN 9 HA 0.02 0.07 0.78 -0.75 4.36 4.48 3hznG1 GLN 9 HB2 0.01 0.08 0.09 -0.04 2.15 2.30 3hznG1 GLN 9 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 3hznG1 GLN 9 HG2 0.01 0.21 0.01 -0.04 2.40 2.59 3hznG1 GLN 9 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.25 3hznG1 GLN 9 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 3hznG1 GLN 9 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 3hznG1 ARG 10 H 0.02 0.40 0.02 -0.55 8.46 8.34 3hznG1 ARG 10 HA 0.01 0.05 0.52 -0.75 4.34 4.16 3hznG1 ARG 10 HB2 -0.08 -0.07 0.13 -0.04 1.90 1.84 3hznG1 ARG 10 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 3hznG1 ARG 10 HG2 -0.01 0.06 0.05 -0.04 1.67 1.73 3hznG1 ARG 10 HG3 0.00 0.01 -0.16 -0.04 1.67 1.49 3hznG1 ARG 10 HD2 -0.05 0.03 -0.12 -0.04 3.22 3.04 3hznG1 ARG 10 HD3 -0.02 -0.08 -0.10 -0.04 3.22 2.98 3hznG1 TYR 11 H -0.25 0.32 0.26 -0.55 8.29 8.06 3hznG1 TYR 11 HA -0.02 0.04 0.50 -0.75 4.56 4.33 3hznG1 TYR 11 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.92 3hznG1 TYR 11 HB3 -0.04 0.26 -0.33 -0.04 2.98 2.83 3hznG1 TYR 11 HD2 -0.07 0.21 -0.30 -0.04 7.15 6.95 3hznG1 TYR 11 HE2 -0.18 -0.09 -0.15 -0.04 6.85 6.39 3hznG1 SER 12 H 0.13 0.12 0.12 -0.55 8.46 8.28 3hznG1 SER 12 HA -0.09 0.28 0.82 -0.75 4.49 4.75 3hznG1 SER 12 HB2 0.09 -0.06 0.17 -0.04 3.95 4.11 3hznG1 SER 12 HB3 0.06 0.03 0.02 -0.04 3.93 3.99 3hznG1 THR 13 H -0.22 0.56 0.22 -0.55 8.28 8.29 3hznG1 THR 13 HA 0.02 -0.00 0.60 -0.75 4.39 4.25 3hznG1 THR 13 HB -0.41 0.06 -0.07 -0.04 4.32 3.85 3hznG1 THR 13 HG23 -0.95 -0.04 -0.42 -0.04 1.22 -0.24 3hznG1 LYS 14 H -0.00 0.00 0.16 -0.55 8.42 8.03 3hznG1 LYS 14 HA 0.08 0.24 0.75 -0.75 4.32 4.64 3hznG1 LYS 14 HB2 0.05 -0.11 0.09 -0.04 1.87 1.86 3hznG1 LYS 14 HB3 0.09 0.03 0.07 -0.04 1.79 1.94 3hznG1 LYS 14 HG2 0.08 0.04 0.01 -0.04 1.46 1.56 3hznG1 LYS 14 HG3 0.08 -0.04 0.02 -0.04 1.46 1.48 3hznG1 LYS 14 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.72 3hznG1 LYS 14 HD3 0.10 0.09 -0.38 -0.04 1.68 1.45 3hznG1 LYS 14 HE2 0.09 0.06 -0.03 -0.04 2.99 3.06 3hznG1 LYS 14 HE3 0.07 -0.05 -0.02 -0.04 2.99 2.95 3hznG1 ALA 15 H -0.13 0.02 0.06 -0.55 8.40 7.80 3hznG1 ALA 15 HA 0.05 0.27 0.93 -0.75 4.34 4.84 3hznG1 ALA 15 HB3 -0.03 -0.00 -0.12 -0.04 1.41 1.21 3hznG1 PHE 16 H 0.24 0.26 -0.03 -0.55 8.34 8.26 3hznG1 PHE 16 HA 0.04 0.14 0.78 -0.75 4.62 4.84 3hznG1 PHE 16 HB2 0.02 0.01 -0.28 -0.04 3.15 2.86 3hznG1 PHE 16 HB3 0.03 0.16 -0.39 -0.04 3.06 2.81 3hznG1 PHE 16 HD2 0.03 -0.02 -0.30 -0.04 7.28 6.94 3hznG1 PHE 16 HE2 -0.01 0.08 -0.40 -0.04 7.38 7.01 3hznG1 PHE 16 HZ -0.02 0.04 -0.35 -0.04 7.32 6.94 3hznG1 ASP 17 H 0.14 0.74 0.15 -0.55 8.40 8.88 3hznG1 ASP 17 HA 0.04 0.08 0.72 -0.75 4.63 4.71 3hznG1 ASP 17 HB2 -0.02 0.00 -0.03 -0.04 2.71 2.62 3hznG1 ASP 17 HB3 0.05 0.08 0.16 -0.04 2.70 2.95 3hznG1 PRO 18 HA 0.04 0.50 0.36 -0.51 4.44 4.83 3hznG1 PRO 18 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 3hznG1 PRO 18 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 3hznG1 PRO 18 HG2 0.02 -0.04 0.00 -0.04 2.03 1.97 3hznG1 PRO 18 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 3hznG1 PRO 18 HD2 0.03 -0.06 0.25 -0.04 3.68 3.86 3hznG1 PRO 18 HD3 0.06 0.38 0.33 -0.04 3.65 4.38 3hznG1 SER 19 H 0.03 -0.02 -0.59 -0.55 8.46 7.34 3hznG1 SER 19 HA 0.01 0.18 0.71 -0.75 4.49 4.63 3hznG1 SER 19 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 3hznG1 SER 19 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.86 3hznG1 LYS 20 H 0.05 0.45 -0.17 -0.55 8.42 8.20 3hznG1 LYS 20 HA 0.01 0.11 0.93 -0.75 4.32 4.62 3hznG1 LYS 20 HB2 0.11 0.06 0.23 -0.04 1.87 2.23 3hznG1 LYS 20 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 3hznG1 LYS 20 HG2 -0.04 -0.01 -0.20 -0.04 1.46 1.18 3hznG1 LYS 20 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 3hznG1 LYS 20 HD2 -0.30 0.03 0.01 -0.04 1.69 1.38 3hznG1 LYS 20 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 3hznG1 LYS 20 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.82 3hznG1 LYS 20 HE3 -0.09 -0.05 -0.02 -0.04 2.99 2.79 3hznG1 LYS 21 H 0.05 0.13 0.09 -0.55 8.42 8.14 3hznG1 LYS 21 HA 0.10 0.17 0.81 -0.75 4.32 4.65 3hznG1 LYS 21 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.83 3hznG1 LYS 21 HB3 0.07 0.01 0.11 -0.04 1.79 1.95 3hznG1 LYS 21 HG2 0.02 -0.00 -0.18 -0.04 1.46 1.27 3hznG1 LYS 21 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 3hznG1 LYS 21 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3hznG1 LYS 21 HD3 0.02 0.07 -0.31 -0.04 1.68 1.42 3hznG1 LYS 21 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 3hznG1 LYS 21 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.88 3hznG1 LEU 22 H 0.18 0.12 0.14 -0.55 8.37 8.27 3hznG1 LEU 22 HA 0.09 0.10 0.66 -0.75 4.35 4.44 3hznG1 LEU 22 HB2 0.07 -0.01 0.09 -0.04 1.64 1.76 3hznG1 LEU 22 HB3 -0.09 0.05 -0.11 -0.04 1.64 1.45 3hznG1 LEU 22 HG -0.07 0.01 -0.03 -0.04 1.64 1.51 3hznG1 LEU 22 HD13 0.02 0.02 -0.08 -0.04 0.93 0.84 3hznG1 LEU 22 HD23 -0.37 -0.00 -0.23 -0.04 0.89 0.25 3hznG1 THR 23 H 0.03 0.15 0.15 -0.55 8.28 8.05 3hznG1 THR 23 HA 0.02 0.18 0.55 -0.75 4.39 4.39 3hznG1 THR 23 HB 0.00 -0.06 0.19 -0.04 4.32 4.41 3hznG1 THR 23 HG23 0.01 0.07 0.09 -0.04 1.22 1.34 3hznG1 ALA 24 H 0.01 0.20 0.17 -0.55 8.40 8.23 3hznG1 ALA 24 HA 0.01 0.16 0.43 -0.75 4.34 4.18 3hznG1 ALA 24 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 3hznG1 GLU 25 H -0.01 0.06 -0.17 -0.55 8.60 7.93 3hznG1 GLU 25 HA -0.03 0.14 0.46 -0.75 4.29 4.11 3hznG1 GLU 25 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 3hznG1 GLU 25 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 3hznG1 GLU 25 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 3hznG1 GLU 25 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 3hznG1 GLU 26 H -0.03 0.03 -0.35 -0.55 8.60 7.70 3hznG1 GLU 26 HA -0.06 0.15 0.49 -0.75 4.29 4.12 3hznG1 GLU 26 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.05 3hznG1 GLU 26 HB3 -0.08 0.10 -0.01 -0.04 1.99 1.96 3hznG1 GLU 26 HG2 -0.04 0.14 -0.01 -0.04 2.34 2.39 3hznG1 GLU 26 HG3 -0.02 -0.12 -0.01 -0.04 2.34 2.15 3hznG1 ALA 27 H -0.09 0.44 -0.29 -0.55 8.40 7.91 3hznG1 ALA 27 HA -0.32 0.06 0.39 -0.75 4.34 3.72 3hznG1 ALA 27 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 3hznG1 ASP 28 H -0.06 0.31 -0.32 -0.55 8.40 7.78 3hznG1 ASP 28 HA -0.05 0.05 0.43 -0.75 4.63 4.31 3hznG1 ASP 28 HB2 -0.04 0.08 0.15 -0.04 2.71 2.87 3hznG1 ASP 28 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 3hznG1 LYS 29 H -0.06 0.45 -0.18 -0.55 8.42 8.07 3hznG1 LYS 29 HA -0.05 0.01 0.34 -0.75 4.32 3.87 3hznG1 LYS 29 HB2 -0.07 0.08 0.14 -0.04 1.87 1.98 3hznG1 LYS 29 HB3 -0.07 0.02 -0.04 -0.04 1.79 1.66 3hznG1 LYS 29 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 3hznG1 LYS 29 HG3 -0.05 0.18 0.10 -0.04 1.46 1.64 3hznG1 LYS 29 HD2 -0.05 -0.06 -0.08 -0.04 1.69 1.46 3hznG1 LYS 29 HD3 -0.06 0.06 -0.04 -0.04 1.68 1.60 3hznG1 LYS 29 HE2 -0.04 -0.06 -0.06 -0.04 2.99 2.79 3hznG1 LYS 29 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.85 3hznG1 ILE 30 H -0.09 0.49 -0.28 -0.55 8.25 7.82 3hznG1 ILE 30 HA -0.00 0.06 0.32 -0.75 4.18 3.80 3hznG1 ILE 30 HB 0.27 -0.02 -0.01 -0.04 1.89 2.09 3hznG1 ILE 30 HG12 -0.16 0.09 0.11 -0.04 1.49 1.50 3hznG1 ILE 30 HG13 -0.08 0.02 -0.17 -0.04 1.21 0.94 3hznG1 ILE 30 HG23 -0.13 0.06 -0.02 -0.04 0.93 0.80 3hznG1 ILE 30 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 3hznG1 LYS 31 H -0.08 0.37 -0.31 -0.55 8.42 7.84 3hznG1 LYS 31 HA -0.22 -0.00 0.46 -0.75 4.32 3.81 3hznG1 LYS 31 HB2 -0.07 0.20 0.20 -0.04 1.87 2.15 3hznG1 LYS 31 HB3 -0.08 -0.05 -0.00 -0.04 1.79 1.62 3hznG1 LYS 31 HG2 -0.11 -0.05 0.01 -0.04 1.46 1.27 3hznG1 LYS 31 HG3 -0.14 -0.05 -0.01 -0.04 1.46 1.22 3hznG1 LYS 31 HD2 -0.06 -0.08 -0.05 -0.04 1.69 1.46 3hznG1 LYS 31 HD3 -0.08 0.38 -0.05 -0.04 1.68 1.90 3hznG1 LYS 31 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3hznG1 LYS 31 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 3hznG1 THR 32 H -0.04 0.41 -0.28 -0.55 8.28 7.81 3hznG1 THR 32 HA 0.08 -0.00 0.34 -0.75 4.39 4.06 3hznG1 THR 32 HB -0.04 0.16 0.14 -0.04 4.32 4.54 3hznG1 THR 32 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.99 3hznG1 LEU 33 H -0.01 0.48 -0.17 -0.55 8.37 8.12 3hznG1 LEU 33 HA 0.03 0.02 0.35 -0.75 4.35 3.99 3hznG1 LEU 33 HB2 0.13 0.11 0.12 -0.04 1.64 1.96 3hznG1 LEU 33 HB3 0.12 -0.03 -0.08 -0.04 1.64 1.61 3hznG1 LEU 33 HG -0.04 0.08 -0.03 -0.04 1.64 1.62 3hznG1 LEU 33 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.58 3hznG1 LEU 33 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 3hznG1 LEU 34 H -0.20 0.49 -0.22 -0.55 8.37 7.89 3hznG1 LEU 34 HA -0.59 0.01 0.33 -0.75 4.35 3.34 3hznG1 LEU 34 HB2 -0.82 0.12 0.09 -0.04 1.64 0.99 3hznG1 LEU 34 HB3 -2.49 -0.07 -0.06 -0.04 1.64 -1.02 3hznG1 LEU 34 HG -0.54 0.23 0.03 -0.04 1.64 1.32 3hznG1 LEU 34 HD13 -0.81 -0.05 -0.12 -0.04 0.93 -0.08 3hznG1 LEU 34 HD23 -1.45 -0.02 -0.11 -0.04 0.89 -0.72 3hznG1 GLN 35 H -0.17 0.40 -0.30 -0.55 8.47 7.86 3hznG1 GLN 35 HA 0.01 0.01 0.29 -0.75 4.36 3.92 3hznG1 GLN 35 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.12 3hznG1 GLN 35 HB3 0.14 0.08 0.12 -0.04 2.02 2.32 3hznG1 GLN 35 HG2 -0.50 0.03 -0.24 -0.04 2.40 1.65 3hznG1 GLN 35 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 3hznG1 GLN 35 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.88 3hznG1 GLN 35 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 3hznG1 TYR 36 H 0.16 0.49 -0.17 -0.55 8.29 8.21 3hznG1 TYR 36 HA 0.10 0.13 0.49 -0.75 4.56 4.52 3hznG1 TYR 36 HB2 -0.00 0.15 0.06 -0.04 3.06 3.22 3hznG1 TYR 36 HB3 0.03 -0.08 0.10 -0.04 2.98 2.98 3hznG1 TYR 36 HD2 0.01 0.06 0.01 -0.04 7.15 7.19 3hznG1 TYR 36 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.73 3hznG1 SER 37 H 0.02 0.25 -0.48 -0.55 8.46 7.70 3hznG1 SER 37 HA 0.10 -0.01 0.54 -0.75 4.49 4.36 3hznG1 SER 37 HB2 -0.09 0.03 0.10 -0.04 3.95 3.95 3hznG1 SER 37 HB3 -0.27 0.08 0.02 -0.04 3.93 3.72 3hznG1 PRO 38 HA 0.17 0.10 0.63 -0.51 4.44 4.83 3hznG1 PRO 38 HB2 0.10 -0.06 -0.06 -0.04 2.28 2.23 3hznG1 PRO 38 HB3 0.10 0.02 0.10 -0.04 2.02 2.20 3hznG1 PRO 38 HG2 0.11 -0.01 0.01 -0.04 2.03 2.10 3hznG1 PRO 38 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 3hznG1 PRO 38 HD2 0.11 0.06 0.22 -0.04 3.68 4.03 3hznG1 PRO 38 HD3 0.11 0.20 0.18 -0.04 3.65 4.09 3hznG1 SER 39 H 0.08 0.25 0.19 -0.55 8.46 8.43 3hznG1 SER 39 HA 0.06 0.11 0.44 -0.75 4.49 4.35 3hznG1 SER 39 HB2 -0.32 -0.02 0.06 -0.04 3.95 3.63 3hznG1 SER 39 HB3 -0.07 0.29 -0.17 -0.04 3.93 3.94 3hznG1 SER 40 H -0.11 0.20 0.13 -0.55 8.46 8.13 3hznG1 SER 40 HA -0.01 0.02 0.48 -0.75 4.49 4.22 3hznG1 SER 40 HB2 0.07 0.04 0.17 -0.04 3.95 4.18 3hznG1 SER 40 HB3 -0.08 0.03 0.13 -0.04 3.93 3.97 3hznG1 THR 41 H -0.03 0.15 0.26 -0.55 8.28 8.10 3hznG1 THR 41 HA 0.03 0.02 0.35 -0.75 4.39 4.04 3hznG1 THR 41 HB 0.14 -0.00 0.16 -0.04 4.32 4.57 3hznG1 THR 41 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 3hznG1 ASN 42 H -0.02 0.55 -0.47 -0.55 8.53 8.05 3hznG1 ASN 42 HA -0.04 -0.00 0.23 -0.75 4.76 4.20 3hznG1 ASN 42 HB2 0.02 -0.09 -0.14 -0.04 2.88 2.62 3hznG1 ASN 42 HB3 0.01 0.16 0.19 -0.04 2.79 3.11 3hznG1 ASN 42 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 3hznG1 ASN 42 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 3hznG1 SER 43 H -0.13 0.51 -0.33 -0.55 8.46 7.98 3hznG1 SER 43 HA -0.01 0.07 0.28 -0.75 4.49 4.08 3hznG1 SER 43 HB2 -0.07 -0.04 -0.03 -0.04 3.95 3.76 3hznG1 SER 43 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 3hznG1 GLN 44 H -0.51 -0.06 -0.39 -0.55 8.47 6.97 3hznG1 GLN 44 HA -2.12 0.03 0.17 -0.75 4.36 1.68 3hznG1 GLN 44 HB2 -0.13 0.09 -0.32 -0.04 2.15 1.75 3hznG1 GLN 44 HB3 -0.27 -0.01 0.12 -0.04 2.02 1.82 3hznG1 GLN 44 HG2 0.13 0.12 -0.06 -0.04 2.40 2.55 3hznG1 GLN 44 HG3 -0.17 -0.08 -0.28 -0.04 2.39 1.82 3hznG1 GLN 44 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.84 3hznG1 GLN 44 HE22 0.23 0.06 0.02 -0.04 7.69 7.96 3hznG1 PRO 45 HA -0.54 0.17 0.19 -0.51 4.44 3.76 3hznG1 PRO 45 HB2 -0.35 -0.02 0.18 -0.04 2.28 2.04 3hznG1 PRO 45 HB3 -0.43 0.03 -0.05 -0.04 2.02 1.53 3hznG1 PRO 45 HG2 -0.32 -0.01 -0.11 -0.04 2.03 1.54 3hznG1 PRO 45 HG3 -0.62 -0.01 -0.09 -0.04 2.03 1.28 3hznG1 PRO 45 HD2 -1.12 0.12 -0.15 -0.04 3.68 2.48 3hznG1 PRO 45 HD3 -0.74 -0.07 -0.16 -0.04 3.65 2.64 3hznG1 TRP 46 H -0.30 0.67 0.14 -0.55 7.97 7.94 3hznG1 TRP 46 HA -0.15 0.20 1.14 -0.75 4.62 5.06 3hznG1 TRP 46 HB2 -0.52 0.01 -0.02 -0.04 3.23 2.66 3hznG1 TRP 46 HB3 -0.12 -0.07 -0.30 -0.04 3.23 2.70 3hznG1 TRP 46 HD1 -0.24 -0.04 -0.18 -0.04 7.22 6.72 3hznG1 TRP 46 HE1 0.18 0.04 -0.04 -0.04 10.20 10.35 3hznG1 TRP 46 HE3 0.03 -0.08 -0.36 -0.04 7.59 7.14 3hznG1 TRP 46 HZ2 0.09 0.20 -0.07 -0.04 7.44 7.61 3hznG1 TRP 46 HZ3 0.04 0.11 -0.10 -0.04 7.13 7.14 3hznG1 TRP 46 HH2 0.06 0.16 -0.49 -0.04 7.19 6.89 3hznG1 HIS 47 H -0.20 0.61 0.28 -0.55 8.41 8.56 3hznG1 HIS 47 HA -0.50 0.15 0.59 -0.75 4.63 4.12 3hznG1 HIS 47 HB2 -1.49 0.05 -0.21 -0.04 3.26 1.57 3hznG1 HIS 47 HB3 -0.80 -0.09 -0.12 -0.04 3.20 2.15 3hznG1 HIS 47 HD2 -0.17 0.07 0.05 -0.04 6.97 6.87 3hznG1 HIS 47 HE1 -0.13 -0.04 -0.05 -0.04 7.75 7.48 3hznG1 PHE 48 H -0.88 0.22 0.12 -0.55 8.34 7.25 3hznG1 PHE 48 HA -0.44 0.40 1.18 -0.75 4.62 5.00 3hznG1 PHE 48 HB2 -0.46 -0.05 -0.04 -0.04 3.15 2.56 3hznG1 PHE 48 HB3 -0.65 0.02 -0.07 -0.04 3.06 2.32 3hznG1 PHE 48 HD2 -0.71 -0.01 -0.09 -0.04 7.28 6.43 3hznG1 PHE 48 HE2 -0.48 0.02 -0.16 -0.04 7.38 6.72 3hznG1 PHE 48 HZ -2.03 0.16 -0.13 -0.04 7.32 5.28 3hznG1 ILE 49 H -0.26 0.60 0.29 -0.55 8.25 8.32 3hznG1 ILE 49 HA -0.20 0.16 0.91 -0.75 4.18 4.30 3hznG1 ILE 49 HB -0.39 -0.05 0.17 -0.04 1.89 1.58 3hznG1 ILE 49 HG12 -0.25 0.04 -0.06 -0.04 1.49 1.17 3hznG1 ILE 49 HG13 -0.19 -0.02 -0.35 -0.04 1.21 0.60 3hznG1 ILE 49 HG23 -0.48 -0.00 -0.19 -0.04 0.93 0.22 3hznG1 ILE 49 HD13 -0.64 -0.00 -0.13 -0.04 0.88 0.07 3hznG1 VAL 50 H -0.14 0.21 0.03 -0.55 8.24 7.79 3hznG1 VAL 50 HA -0.15 0.32 0.97 -0.75 4.13 4.52 3hznG1 VAL 50 HB -0.07 -0.03 0.12 -0.04 2.12 2.09 3hznG1 VAL 50 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 3hznG1 VAL 50 HG23 -0.21 0.01 -0.21 -0.04 0.95 0.50 3hznG1 ALA 51 H -0.11 0.79 0.18 -0.55 8.40 8.71 3hznG1 ALA 51 HA -0.05 -0.02 0.68 -0.75 4.34 4.20 3hznG1 ALA 51 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.21 3hznG1 SER 52 H -0.09 -0.06 0.27 -0.55 8.46 8.04 3hznG1 SER 52 HA -0.33 0.48 1.04 -0.75 4.49 4.93 3hznG1 SER 52 HB2 -0.64 0.05 0.12 -0.04 3.95 3.43 3hznG1 SER 52 HB3 -0.44 0.01 -0.16 -0.04 3.93 3.30 3hznG1 THR 53 H -0.07 -0.13 0.24 -0.55 8.28 7.78 3hznG1 THR 53 HA -0.07 0.30 0.87 -0.75 4.39 4.74 3hznG1 THR 53 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 3hznG1 THR 53 HG23 -0.03 0.04 0.04 -0.04 1.22 1.23 3hznG1 GLU 54 H -0.04 0.21 0.18 -0.55 8.60 8.41 3hznG1 GLU 54 HA -0.03 0.26 0.42 -0.75 4.29 4.17 3hznG1 GLU 54 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 3hznG1 GLU 54 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 3hznG1 GLU 54 HG2 -0.03 -0.03 0.13 -0.04 2.34 2.38 3hznG1 GLU 54 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 3hznG1 GLU 55 H -0.02 0.06 -0.10 -0.55 8.60 8.00 3hznG1 GLU 55 HA -0.02 0.00 0.43 -0.75 4.29 3.95 3hznG1 GLU 55 HB2 -0.01 0.00 0.09 -0.04 2.09 2.12 3hznG1 GLU 55 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 3hznG1 GLU 55 HG2 -0.02 0.03 -0.29 -0.04 2.34 2.03 3hznG1 GLU 55 HG3 -0.02 0.00 0.00 -0.04 2.34 2.28 3hznG1 GLY 56 H -0.01 0.01 -0.30 -0.55 8.43 7.58 3hznG1 GLY 56 HA2 0.06 0.10 0.38 -0.51 4.01 4.04 3hznG1 GLY 56 HA3 0.01 -0.05 0.33 -0.51 4.01 3.80 3hznG1 LYS 57 H -0.03 0.64 -0.04 -0.55 8.42 8.43 3hznG1 LYS 57 HA -0.02 0.00 0.32 -0.75 4.32 3.86 3hznG1 LYS 57 HB2 -0.04 0.06 0.02 -0.04 1.87 1.87 3hznG1 LYS 57 HB3 -0.05 0.09 -0.04 -0.04 1.79 1.75 3hznG1 LYS 57 HG2 -0.09 -0.10 -0.21 -0.04 1.46 1.02 3hznG1 LYS 57 HG3 -0.08 0.07 -0.23 -0.04 1.46 1.18 3hznG1 LYS 57 HD2 -0.10 -0.01 -0.21 -0.04 1.69 1.32 3hznG1 LYS 57 HD3 -0.13 0.16 -0.27 -0.04 1.68 1.39 3hznG1 LYS 57 HE2 -0.07 -0.26 -0.30 -0.04 2.99 2.32 3hznG1 LYS 57 HE3 -0.06 0.30 -0.02 -0.04 2.99 3.17 3hznG1 ALA 58 H -0.01 0.37 -0.40 -0.55 8.40 7.81 3hznG1 ALA 58 HA -0.00 0.07 0.38 -0.75 4.34 4.03 3hznG1 ALA 58 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3hznG1 ARG 59 H 0.01 0.44 -0.12 -0.55 8.46 8.24 3hznG1 ARG 59 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 3hznG1 ARG 59 HB2 0.07 0.14 0.16 -0.04 1.90 2.22 3hznG1 ARG 59 HB3 -0.29 -0.01 0.01 -0.04 1.80 1.47 3hznG1 ARG 59 HG2 -0.11 -0.06 0.05 -0.04 1.67 1.51 3hznG1 ARG 59 HG3 -0.04 0.26 0.13 -0.04 1.67 1.98 3hznG1 ARG 59 HD2 -0.10 -0.08 -0.02 -0.04 3.22 2.97 3hznG1 ARG 59 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.04 3hznG1 VAL 60 H 0.11 0.42 -0.22 -0.55 8.24 8.00 3hznG1 VAL 60 HA 0.19 -0.01 0.38 -0.75 4.13 3.94 3hznG1 VAL 60 HB -0.01 0.19 0.10 -0.04 2.12 2.36 3hznG1 VAL 60 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.59 3hznG1 VAL 60 HG23 0.01 0.03 -0.07 -0.04 0.95 0.89 3hznG1 ALA 61 H 0.01 0.81 -0.04 -0.55 8.40 8.63 3hznG1 ALA 61 HA -0.01 -0.00 0.24 -0.75 4.34 3.82 3hznG1 ALA 61 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3hznG1 LYS 62 H 0.02 0.40 -0.72 -0.55 8.42 7.57 3hznG1 LYS 62 HA 0.02 0.02 0.31 -0.75 4.32 3.92 3hznG1 LYS 62 HB2 0.02 0.22 0.04 -0.04 1.87 2.11 3hznG1 LYS 62 HB3 0.02 -0.13 0.02 -0.04 1.79 1.66 3hznG1 LYS 62 HG2 0.00 -0.11 0.01 -0.04 1.46 1.32 3hznG1 LYS 62 HG3 0.00 0.28 0.04 -0.04 1.46 1.74 3hznG1 LYS 62 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 3hznG1 LYS 62 HD3 -0.04 0.10 0.08 -0.04 1.68 1.78 3hznG1 LYS 62 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3hznG1 LYS 62 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3hznG1 SER 63 H 0.05 0.70 -0.35 -0.55 8.46 8.31 3hznG1 SER 63 HA 0.12 -0.03 0.43 -0.75 4.49 4.25 3hznG1 SER 63 HB2 0.25 -0.10 0.08 -0.04 3.95 4.14 3hznG1 SER 63 HB3 0.09 0.05 0.05 -0.04 3.93 4.08 3hznG1 ALA 64 H 0.05 0.59 -0.56 -0.55 8.40 7.94 3hznG1 ALA 64 HA 0.13 0.05 0.73 -0.75 4.34 4.50 3hznG1 ALA 64 HB3 0.01 0.08 0.06 -0.04 1.41 1.51 3hznG1 ALA 65 H 0.12 0.26 -0.17 -0.55 8.40 8.06 3hznG1 ALA 65 HA 0.03 0.21 0.75 -0.75 4.34 4.57 3hznG1 ALA 65 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 3hznG1 GLY 66 H 0.00 0.21 0.10 -0.55 8.43 8.19 3hznG1 GLY 66 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 3hznG1 GLY 66 HA3 -0.06 0.06 0.52 -0.51 4.01 4.02 3hznG1 ASN 67 H -0.26 0.23 0.28 -0.55 8.53 8.23 3hznG1 ASN 67 HA -0.08 0.13 0.50 -0.75 4.76 4.56 3hznG1 ASN 67 HB2 -0.86 0.04 0.07 -0.04 2.88 2.08 3hznG1 ASN 67 HB3 -0.25 0.03 0.11 -0.04 2.79 2.63 3hznG1 ASN 67 HD21 -0.11 0.01 0.04 -0.04 7.03 6.92 3hznG1 ASN 67 HD22 -0.29 0.03 0.08 -0.04 7.74 7.52 3hznG1 TYR 68 H -0.15 0.37 -0.45 -0.55 8.29 7.50 3hznG1 TYR 68 HA -0.47 0.21 0.72 -0.75 4.56 4.27 3hznG1 TYR 68 HB2 -0.08 -0.03 0.03 -0.04 3.06 2.93 3hznG1 TYR 68 HB3 -0.23 0.34 0.08 -0.04 2.98 3.13 3hznG1 TYR 68 HD2 -0.00 0.06 -0.14 -0.04 7.15 7.02 3hznG1 TYR 68 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 3hznG1 THR 69 H -0.01 0.26 -0.65 -0.55 8.28 7.33 3hznG1 THR 69 HA -0.00 0.32 0.23 -0.75 4.39 4.19 3hznG1 THR 69 HB 0.03 0.03 -0.03 -0.04 4.32 4.30 3hznG1 THR 69 HG23 0.13 0.01 -0.11 -0.04 1.22 1.21 3hznG1 PHE 70 H 0.08 0.13 -0.29 -0.55 8.34 7.72 3hznG1 PHE 70 HA 0.07 0.07 0.41 -0.75 4.62 4.42 3hznG1 PHE 70 HB2 0.07 0.02 0.09 -0.04 3.15 3.30 3hznG1 PHE 70 HB3 0.07 -0.02 0.07 -0.04 3.06 3.13 3hznG1 PHE 70 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.19 3hznG1 PHE 70 HE2 0.12 0.09 0.04 -0.04 7.38 7.59 3hznG1 PHE 70 HZ 0.18 -0.03 0.02 -0.04 7.32 7.45 3hznG1 ASN 71 H -0.41 0.44 -0.52 -0.55 8.53 7.49 3hznG1 ASN 71 HA 0.05 0.13 0.78 -0.75 4.76 4.97 3hznG1 ASN 71 HB2 -0.23 0.22 0.14 -0.04 2.88 2.97 3hznG1 ASN 71 HB3 -0.05 -0.02 0.07 -0.04 2.79 2.75 3hznG1 ASN 71 HD21 0.01 -0.13 0.06 -0.04 7.03 6.94 3hznG1 ASN 71 HD22 -0.30 0.41 0.17 -0.04 7.74 7.98 3hznG1 GLU 72 H -0.01 0.38 -0.14 -0.55 8.60 8.28 3hznG1 GLU 72 HA 0.01 0.07 0.42 -0.75 4.29 4.03 3hznG1 GLU 72 HB2 0.02 0.14 0.24 -0.04 2.09 2.44 3hznG1 GLU 72 HB3 0.03 -0.03 0.20 -0.04 1.99 2.15 3hznG1 GLU 72 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.11 3hznG1 GLU 72 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 3hznG1 ARG 73 H 0.07 0.12 -0.16 -0.55 8.46 7.93 3hznG1 ARG 73 HA 0.05 0.03 0.26 -0.75 4.34 3.93 3hznG1 ARG 73 HB2 0.08 -0.03 0.02 -0.04 1.90 1.94 3hznG1 ARG 73 HB3 0.07 -0.04 0.08 -0.04 1.80 1.87 3hznG1 ARG 73 HG2 0.12 0.09 -0.00 -0.04 1.67 1.83 3hznG1 ARG 73 HG3 0.13 0.09 -0.12 -0.04 1.67 1.73 3hznG1 ARG 73 HD2 0.12 0.04 0.02 -0.04 3.22 3.36 3hznG1 ARG 73 HD3 0.09 -0.06 -0.01 -0.04 3.22 3.20 3hznG1 LYS 74 H 0.11 0.14 -0.46 -0.55 8.42 7.66 3hznG1 LYS 74 HA 0.29 -0.06 0.23 -0.75 4.32 4.03 3hznG1 LYS 74 HB2 0.10 0.19 0.09 -0.04 1.87 2.21 3hznG1 LYS 74 HB3 0.26 -0.04 0.03 -0.04 1.79 2.00 3hznG1 LYS 74 HG2 0.25 0.17 0.02 -0.04 1.46 1.86 3hznG1 LYS 74 HG3 0.17 -0.04 0.07 -0.04 1.46 1.61 3hznG1 LYS 74 HD2 0.16 -0.02 0.05 -0.04 1.69 1.84 3hznG1 LYS 74 HD3 0.21 0.05 0.04 -0.04 1.68 1.95 3hznG1 LYS 74 HE2 0.20 -0.02 0.10 -0.04 2.99 3.23 3hznG1 LYS 74 HE3 0.26 0.16 0.08 -0.04 2.99 3.45 3hznG1 LEU 76 HA -0.04 -0.14 0.22 -0.75 4.35 3.65 3hznG1 LEU 76 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 3hznG1 LEU 76 HB3 -0.00 -0.10 -0.04 -0.04 1.64 1.45 3hznG1 LEU 76 HG 0.00 0.25 0.01 -0.04 1.64 1.86 3hznG1 LEU 76 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 3hznG1 LEU 76 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 3hznG1 ASP 77 H 0.01 0.62 -0.71 -0.55 8.40 7.77 3hznG1 ASP 77 HA 0.01 0.03 0.37 -0.75 4.63 4.29 3hznG1 ASP 77 HB2 0.14 0.07 0.05 -0.04 2.71 2.93 3hznG1 ASP 77 HB3 0.12 -0.00 -0.04 -0.04 2.70 2.74 3hznG1 ALA 78 H -0.20 0.33 -0.04 -0.55 8.40 7.95 3hznG1 ALA 78 HA -0.29 -0.07 0.27 -0.75 4.34 3.50 3hznG1 ALA 78 HB3 -0.76 0.02 -0.10 -0.04 1.41 0.54 3hznG1 SER 79 H -0.06 0.09 0.29 -0.55 8.46 8.23 3hznG1 SER 79 HA -0.05 0.10 0.60 -0.75 4.49 4.39 3hznG1 SER 79 HB2 0.09 0.19 0.36 -0.04 3.95 4.55 3hznG1 SER 79 HB3 0.12 0.07 0.37 -0.04 3.93 4.45 3hznG1 HIS 80 H 0.06 0.55 0.28 -0.55 8.41 8.76 3hznG1 HIS 80 HA -0.08 0.35 1.04 -0.75 4.63 5.19 3hznG1 HIS 80 HB2 -0.05 -0.03 0.07 -0.04 3.26 3.22 3hznG1 HIS 80 HB3 -0.07 -0.01 -0.11 -0.04 3.20 2.96 3hznG1 HIS 80 HD2 -0.06 -0.01 -0.16 -0.04 6.97 6.70 3hznG1 HIS 80 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 3hznG1 VAL 81 H -0.07 0.70 0.24 -0.55 8.24 8.56 3hznG1 VAL 81 HA -0.08 0.21 1.04 -0.75 4.13 4.54 3hznG1 VAL 81 HB -0.10 -0.10 0.08 -0.04 2.12 1.96 3hznG1 VAL 81 HG13 -0.12 -0.01 -0.31 -0.04 0.97 0.49 3hznG1 VAL 81 HG23 -0.14 0.03 -0.28 -0.04 0.95 0.52 3hznG1 VAL 82 H -0.06 0.75 0.20 -0.55 8.24 8.58 3hznG1 VAL 82 HA -0.24 0.28 1.03 -0.75 4.13 4.45 3hznG1 VAL 82 HB -0.19 0.01 0.13 -0.04 2.12 2.03 3hznG1 VAL 82 HG13 -0.99 -0.02 -0.26 -0.04 0.97 -0.34 3hznG1 VAL 82 HG23 -0.24 0.00 -0.13 -0.04 0.95 0.54 3hznG1 VAL 83 H -0.28 0.82 0.40 -0.55 8.24 8.63 3hznG1 VAL 83 HA -0.15 0.24 1.13 -0.75 4.13 4.61 3hznG1 VAL 83 HB -0.31 -0.11 0.18 -0.04 2.12 1.84 3hznG1 VAL 83 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.51 3hznG1 VAL 83 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.52 3hznG1 PHE 84 H 0.15 0.79 0.36 -0.55 8.34 9.08 3hznG1 PHE 84 HA -0.06 0.17 0.78 -0.75 4.62 4.75 3hznG1 PHE 84 HB2 -0.14 -0.04 0.25 -0.04 3.15 3.18 3hznG1 PHE 84 HB3 -0.11 0.02 -0.02 -0.04 3.06 2.91 3hznG1 PHE 84 HD2 -0.13 0.09 -0.10 -0.04 7.28 7.09 3hznG1 PHE 84 HE2 -0.40 0.04 -0.18 -0.04 7.38 6.80 3hznG1 PHE 84 HZ -1.15 0.02 -0.13 -0.04 7.32 6.02 3hznG1 CYS 85 H -0.15 0.59 0.39 -0.55 8.50 8.79 3hznG1 CYS 85 HA 0.06 0.18 1.19 -0.75 4.58 5.25 3hznG1 CYS 85 HB2 -0.09 -0.05 -0.05 -0.04 2.97 2.74 3hznG1 CYS 85 HB3 0.05 -0.04 -0.24 -0.04 2.97 2.70 3hznG1 ALA 86 H 0.09 0.53 0.36 -0.55 8.40 8.83 3hznG1 ALA 86 HA 0.07 0.28 1.09 -0.75 4.34 5.03 3hznG1 ALA 86 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 3hznG1 LYS 87 H -0.13 0.58 0.25 -0.55 8.42 8.56 3hznG1 LYS 87 HA -0.43 0.19 0.65 -0.75 4.32 3.99 3hznG1 LYS 87 HB2 -0.37 -0.02 0.09 -0.04 1.87 1.53 3hznG1 LYS 87 HB3 -0.45 -0.00 0.09 -0.04 1.79 1.39 3hznG1 LYS 87 HG2 -0.89 0.02 -0.05 -0.04 1.46 0.51 3hznG1 LYS 87 HG3 -0.48 0.02 -0.32 -0.04 1.46 0.64 3hznG1 LYS 87 HD2 -2.01 0.03 -0.07 -0.04 1.69 -0.40 3hznG1 LYS 87 HD3 -0.91 -0.02 -0.06 -0.04 1.68 0.65 3hznG1 LYS 87 HE2 -1.64 -0.01 -0.01 -0.04 2.99 1.29 3hznG1 LYS 87 HE3 -1.80 -0.08 -0.01 -0.04 2.99 1.06 3hznG1 THR 88 H -0.29 0.64 0.27 -0.55 8.28 8.35 3hznG1 THR 88 HA -0.04 0.13 0.63 -0.75 4.39 4.36 3hznG1 THR 88 HB -0.06 -0.07 0.01 -0.04 4.32 4.15 3hznG1 THR 88 HG23 -0.04 -0.02 -0.27 -0.04 1.22 0.85 3hznG1 ALA 89 H -0.19 0.25 -0.11 -0.55 8.40 7.80 3hznG1 ALA 89 HA -0.01 0.12 0.22 -0.75 4.34 3.92 3hznG1 ALA 89 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 3hznG1 ASP 91 HA 0.05 -0.03 0.24 -0.75 4.63 4.13 3hznG1 ASP 91 HB2 0.05 -0.14 0.03 -0.04 2.71 2.61 3hznG1 ASP 91 HB3 0.00 0.10 -0.16 -0.04 2.70 2.59 3hznG1 ASP 92 H 0.06 0.16 0.13 -0.55 8.40 8.20 3hznG1 ASP 92 HA 0.09 0.10 0.38 -0.75 4.63 4.44 3hznG1 ASP 92 HB2 0.05 -0.01 0.15 -0.04 2.71 2.85 3hznG1 ASP 92 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 3hznG1 ALA 93 H 0.08 0.11 -0.15 -0.55 8.40 7.89 3hznG1 ALA 93 HA 0.05 0.03 0.31 -0.75 4.34 3.98 3hznG1 ALA 93 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 3hznG1 TRP 94 H 0.27 0.27 -0.34 -0.55 7.97 7.63 3hznG1 TRP 94 HA -0.01 0.07 0.55 -0.75 4.62 4.47 3hznG1 TRP 94 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.24 3hznG1 TRP 94 HB3 -0.02 0.16 0.06 -0.04 3.23 3.39 3hznG1 TRP 94 HD1 -0.08 -0.05 -0.18 -0.04 7.22 6.87 3hznG1 TRP 94 HE1 -0.23 0.53 -0.09 -0.04 10.20 10.37 3hznG1 TRP 94 HE3 0.00 -0.09 -0.01 -0.04 7.59 7.46 3hznG1 TRP 94 HZ2 -0.10 0.29 0.17 -0.04 7.44 7.75 3hznG1 TRP 94 HZ3 0.11 -0.04 -0.01 -0.04 7.13 7.15 3hznG1 TRP 94 HH2 0.12 0.01 0.04 -0.04 7.19 7.32 3hznG1 LEU 95 H 0.21 0.38 -0.03 -0.55 8.37 8.37 3hznG1 LEU 95 HA 0.09 0.09 0.49 -0.75 4.35 4.27 3hznG1 LEU 95 HB2 0.10 0.08 0.20 -0.04 1.64 1.98 3hznG1 LEU 95 HB3 0.10 -0.06 0.04 -0.04 1.64 1.68 3hznG1 LEU 95 HG 0.20 0.17 0.05 -0.04 1.64 2.02 3hznG1 LEU 95 HD13 0.14 -0.04 -0.05 -0.04 0.93 0.94 3hznG1 LEU 95 HD23 0.22 0.00 -0.04 -0.04 0.89 1.03 3hznG1 GLU 96 H 0.04 0.56 -0.10 -0.55 8.60 8.55 3hznG1 GLU 96 HA 0.00 -0.02 0.45 -0.75 4.29 3.96 3hznG1 GLU 96 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3hznG1 GLU 96 HB3 0.00 0.14 0.11 -0.04 1.99 2.20 3hznG1 GLU 96 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 3hznG1 GLU 96 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 3hznG1 ARG 97 H -0.10 0.45 -0.23 -0.55 8.46 8.03 3hznG1 ARG 97 HA -0.12 -0.06 0.33 -0.75 4.34 3.74 3hznG1 ARG 97 HB2 -0.19 -0.00 0.16 -0.04 1.90 1.83 3hznG1 ARG 97 HB3 -0.50 0.15 0.24 -0.04 1.80 1.65 3hznG1 ARG 97 HG2 -0.43 0.03 -0.22 -0.04 1.67 1.01 3hznG1 ARG 97 HG3 -0.23 -0.08 0.04 -0.04 1.67 1.35 3hznG1 ARG 97 HD2 -1.38 0.08 0.00 -0.04 3.22 1.88 3hznG1 ARG 97 HD3 -0.48 -0.01 -0.01 -0.04 3.22 2.67 3hznG1 VAL 98 H -0.26 0.54 -0.19 -0.55 8.24 7.78 3hznG1 VAL 98 HA -0.22 0.06 0.48 -0.75 4.13 3.70 3hznG1 VAL 98 HB -0.08 0.02 0.18 -0.04 2.12 2.20 3hznG1 VAL 98 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 3hznG1 VAL 98 HG23 -0.38 0.05 0.04 -0.04 0.95 0.62 3hznG1 VAL 99 H -0.02 0.52 -0.02 -0.55 8.24 8.17 3hznG1 VAL 99 HA 0.14 0.04 0.35 -0.75 4.13 3.91 3hznG1 VAL 99 HB 0.05 0.07 0.11 -0.04 2.12 2.31 3hznG1 VAL 99 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 3hznG1 VAL 99 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.91 3hznG1 ASP 100 H -0.01 0.71 -0.09 -0.55 8.40 8.47 3hznG1 ASP 100 HA 0.05 -0.05 0.42 -0.75 4.63 4.30 3hznG1 ASP 100 HB2 -0.04 0.16 0.10 -0.04 2.71 2.89 3hznG1 ASP 100 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.59 3hznG1 GLN 101 H -0.04 0.51 -0.34 -0.55 8.47 8.05 3hznG1 GLN 101 HA -0.03 -0.02 0.51 -0.75 4.36 4.06 3hznG1 GLN 101 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 3hznG1 GLN 101 HB3 -0.09 0.22 0.22 -0.04 2.02 2.33 3hznG1 GLN 101 HG2 -0.08 0.04 -0.01 -0.04 2.40 2.31 3hznG1 GLN 101 HG3 -0.06 -0.03 -0.21 -0.04 2.39 2.05 3hznG1 GLN 101 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 3hznG1 GLN 101 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 3hznG1 GLU 102 H 0.02 0.59 -0.02 -0.55 8.60 8.65 3hznG1 GLU 102 HA -0.11 0.05 0.45 -0.75 4.29 3.93 3hznG1 GLU 102 HB2 0.19 0.12 0.18 -0.04 2.09 2.53 3hznG1 GLU 102 HB3 -0.36 -0.11 0.01 -0.04 1.99 1.49 3hznG1 GLU 102 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 3hznG1 GLU 102 HG3 0.02 0.19 0.01 -0.04 2.34 2.52 3hznG1 ASP 103 H 0.15 0.53 -0.30 -0.55 8.40 8.23 3hznG1 ASP 103 HA 0.17 -0.10 0.45 -0.75 4.63 4.39 3hznG1 ASP 103 HB2 0.32 0.00 0.09 -0.04 2.71 3.08 3hznG1 ASP 103 HB3 0.12 0.20 0.20 -0.04 2.70 3.17 3hznG1 ALA 104 H 0.02 0.69 0.07 -0.55 8.40 8.64 3hznG1 ALA 104 HA 0.01 -0.04 0.42 -0.75 4.34 3.98 3hznG1 ALA 104 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3hznG1 ASP 105 H -0.04 0.44 -0.50 -0.55 8.40 7.75 3hznG1 ASP 105 HA -0.02 0.05 0.50 -0.75 4.63 4.40 3hznG1 ASP 105 HB2 -0.07 0.07 0.11 -0.04 2.71 2.77 3hznG1 ASP 105 HB3 -0.04 -0.06 0.09 -0.04 2.70 2.64 3hznG1 GLY 106 H -0.06 0.50 -0.33 -0.55 8.43 7.99 3hznG1 GLY 106 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 3hznG1 GLY 106 HA3 -0.04 0.07 0.45 -0.51 4.01 3.98 3hznG1 ARG 107 H -0.31 0.51 0.07 -0.55 8.46 8.17 3hznG1 ARG 107 HA -0.19 0.16 0.67 -0.75 4.34 4.23 3hznG1 ARG 107 HB2 -0.88 0.02 -0.01 -0.04 1.90 0.98 3hznG1 ARG 107 HB3 -0.45 -0.07 0.09 -0.04 1.80 1.32 3hznG1 ARG 107 HG2 -0.15 0.01 -0.07 -0.04 1.67 1.41 3hznG1 ARG 107 HG3 -0.20 0.08 -0.12 -0.04 1.67 1.39 3hznG1 ARG 107 HD2 -0.09 0.03 -0.02 -0.04 3.22 3.09 3hznG1 ARG 107 HD3 -0.20 -0.02 0.02 -0.04 3.22 2.98 3hznG1 PHE 108 H -0.11 0.18 -0.28 -0.55 8.34 7.57 3hznG1 PHE 108 HA 0.01 0.14 0.95 -0.75 4.62 4.96 3hznG1 PHE 108 HB2 0.01 0.04 0.01 -0.04 3.15 3.17 3hznG1 PHE 108 HB3 0.01 -0.07 -0.09 -0.04 3.06 2.87 3hznG1 PHE 108 HD2 0.01 0.00 -0.15 -0.04 7.28 7.10 3hznG1 PHE 108 HE2 0.01 0.11 -0.06 -0.04 7.38 7.40 3hznG1 PHE 108 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 3hznG1 ALA 109 H 0.13 0.16 0.11 -0.55 8.40 8.26 3hznG1 ALA 109 HA 0.06 0.17 0.39 -0.75 4.34 4.20 3hznG1 ALA 109 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 3hznG1 THR 110 H 0.10 0.05 -0.13 -0.55 8.28 7.76 3hznG1 THR 110 HA 0.04 0.35 0.90 -0.75 4.39 4.92 3hznG1 THR 110 HB 0.01 0.01 0.12 -0.04 4.32 4.43 3hznG1 THR 110 HG23 0.03 0.04 -0.20 -0.04 1.22 1.04 3hznG1 PRO 111 HA -0.02 0.13 0.51 -0.51 4.44 4.55 3hznG1 PRO 111 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.27 3hznG1 PRO 111 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 3hznG1 PRO 111 HG2 0.00 0.07 0.10 -0.04 2.03 2.15 3hznG1 PRO 111 HG3 0.01 0.11 0.08 -0.04 2.03 2.18 3hznG1 PRO 111 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 3hznG1 PRO 111 HD3 0.02 0.27 0.14 -0.04 3.65 4.04 3hznG1 GLU 112 H -0.02 0.13 -0.22 -0.55 8.60 7.95 3hznG1 GLU 112 HA -0.05 0.11 0.44 -0.75 4.29 4.04 3hznG1 GLU 112 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 3hznG1 GLU 112 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.98 3hznG1 GLU 112 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.27 3hznG1 GLU 112 HG3 -0.02 0.02 -0.41 -0.04 2.34 1.88 3hznG1 ALA 113 H -0.02 0.06 -0.16 -0.55 8.40 7.74 3hznG1 ALA 113 HA -0.03 0.07 0.44 -0.75 4.34 4.07 3hznG1 ALA 113 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 3hznG1 LYS 114 H -0.23 0.33 -0.39 -0.55 8.42 7.57 3hznG1 LYS 114 HA -1.79 0.09 0.42 -0.75 4.32 2.28 3hznG1 LYS 114 HB2 -0.35 0.02 0.05 -0.04 1.87 1.55 3hznG1 LYS 114 HB3 -0.22 0.14 0.14 -0.04 1.79 1.81 3hznG1 LYS 114 HG2 -0.25 -0.04 -0.26 -0.04 1.46 0.87 3hznG1 LYS 114 HG3 -0.43 0.03 -0.02 -0.04 1.46 1.00 3hznG1 LYS 114 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 3hznG1 LYS 114 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 3hznG1 LYS 114 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 3hznG1 LYS 114 HE3 0.06 0.07 -0.19 -0.04 2.99 2.88 3hznG1 ALA 115 H -0.17 0.44 -0.05 -0.55 8.40 8.07 3hznG1 ALA 115 HA -0.11 0.03 0.39 -0.75 4.34 3.90 3hznG1 ALA 115 HB3 -0.07 0.03 0.13 -0.04 1.41 1.46 3hznG1 ALA 116 H -0.11 0.58 -0.15 -0.55 8.40 8.17 3hznG1 ALA 116 HA -0.04 -0.00 0.42 -0.75 4.34 3.97 3hznG1 ALA 116 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3hznG1 ASN 117 H -0.20 0.44 -0.25 -0.55 8.53 7.97 3hznG1 ASN 117 HA 0.06 0.02 0.46 -0.75 4.76 4.54 3hznG1 ASN 117 HB2 -0.05 0.08 0.16 -0.04 2.88 3.03 3hznG1 ASN 117 HB3 -0.26 0.08 0.15 -0.04 2.79 2.73 3hznG1 ASN 117 HD21 0.21 0.03 0.01 -0.04 7.03 7.24 3hznG1 ASN 117 HD22 0.25 -0.02 0.04 -0.04 7.74 7.96 3hznG1 ASP 118 H -0.11 0.56 -0.14 -0.55 8.40 8.16 3hznG1 ASP 118 HA 0.03 0.03 0.45 -0.75 4.63 4.39 3hznG1 ASP 118 HB2 -0.07 0.09 0.15 -0.04 2.71 2.85 3hznG1 ASP 118 HB3 -0.03 0.12 0.18 -0.04 2.70 2.92 3hznG1 LYS 119 H -0.01 0.60 -0.00 -0.55 8.42 8.46 3hznG1 LYS 119 HA 0.04 -0.02 0.39 -0.75 4.32 3.98 3hznG1 LYS 119 HB2 -0.00 0.09 0.14 -0.04 1.87 2.05 3hznG1 LYS 119 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 3hznG1 LYS 119 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3hznG1 LYS 119 HG3 -0.02 0.20 0.07 -0.04 1.46 1.67 3hznG1 LYS 119 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 3hznG1 LYS 119 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3hznG1 LYS 119 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hznG1 LYS 119 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.76 3hznG1 GLY 120 H 0.06 0.60 -0.26 -0.55 8.43 8.28 3hznG1 GLY 120 HA2 0.13 -0.03 0.39 -0.51 4.01 3.99 3hznG1 GLY 120 HA3 0.15 0.08 0.34 -0.51 4.01 4.07 3hznG1 ARG 121 H 0.15 0.57 -0.10 -0.55 8.46 8.53 3hznG1 ARG 121 HA 0.31 0.01 0.49 -0.75 4.34 4.39 3hznG1 ARG 121 HB2 0.15 0.09 0.16 -0.04 1.90 2.26 3hznG1 ARG 121 HB3 0.14 0.07 0.21 -0.04 1.80 2.17 3hznG1 ARG 121 HG2 0.21 -0.08 -0.11 -0.04 1.67 1.65 3hznG1 ARG 121 HG3 0.23 -0.05 0.06 -0.04 1.67 1.87 3hznG1 ARG 121 HD2 0.10 -0.03 0.04 -0.04 3.22 3.29 3hznG1 ARG 121 HD3 0.13 -0.01 -0.04 -0.04 3.22 3.26 3hznG1 ARG 122 H 0.13 0.64 -0.01 -0.55 8.46 8.67 3hznG1 ARG 122 HA 0.12 -0.03 0.43 -0.75 4.34 4.10 3hznG1 ARG 122 HB2 0.08 0.08 0.14 -0.04 1.90 2.16 3hznG1 ARG 122 HB3 0.06 -0.07 0.06 -0.04 1.80 1.82 3hznG1 ARG 122 HG2 0.08 -0.06 0.03 -0.04 1.67 1.68 3hznG1 ARG 122 HG3 0.10 0.04 0.06 -0.04 1.67 1.82 3hznG1 ARG 122 HD2 0.05 0.04 -0.14 -0.04 3.22 3.13 3hznG1 ARG 122 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 3hznG1 PHE 123 H 0.22 0.64 -0.26 -0.55 8.34 8.38 3hznG1 PHE 123 HA -0.10 -0.05 0.47 -0.75 4.62 4.19 3hznG1 PHE 123 HB2 -0.09 -0.03 0.12 -0.04 3.15 3.11 3hznG1 PHE 123 HB3 -0.10 0.28 0.20 -0.04 3.06 3.39 3hznG1 PHE 123 HD2 -0.47 0.02 0.02 -0.04 7.28 6.81 3hznG1 PHE 123 HE2 -0.39 -0.03 -0.01 -0.04 7.38 6.91 3hznG1 PHE 123 HZ -0.23 -0.03 -0.02 -0.04 7.32 7.00 3hznG1 PHE 124 H 0.22 0.39 -0.21 -0.55 8.34 8.19 3hznG1 PHE 124 HA -0.51 0.05 0.54 -0.75 4.62 3.94 3hznG1 PHE 124 HB2 0.09 0.14 0.21 -0.04 3.15 3.55 3hznG1 PHE 124 HB3 -0.06 -0.05 -0.02 -0.04 3.06 2.90 3hznG1 PHE 124 HD2 0.02 0.13 0.06 -0.04 7.28 7.45 3hznG1 PHE 124 HE2 0.12 -0.02 0.01 -0.04 7.38 7.44 3hznG1 PHE 124 HZ 0.16 -0.03 0.00 -0.04 7.32 7.41 3hznG1 ALA 125 H 0.15 0.68 0.13 -0.55 8.40 8.82 3hznG1 ALA 125 HA -0.05 0.01 0.44 -0.75 4.34 3.98 3hznG1 ALA 125 HB3 0.19 -0.02 0.07 -0.04 1.41 1.61 3hznG1 ASP 126 H -0.07 0.74 -0.22 -0.55 8.40 8.30 3hznG1 ASP 126 HA -0.05 -0.08 0.17 -0.75 4.63 3.92 3hznG1 ASP 126 HB2 -0.08 0.22 0.16 -0.04 2.71 2.97 3hznG1 ASP 126 HB3 -0.07 -0.11 0.15 -0.04 2.70 2.63 3hznG1 HIS 128 HA -0.20 -0.20 0.37 -0.75 4.63 3.84 3hznG1 HIS 128 HB2 -0.40 0.16 0.11 -0.04 3.26 3.09 3hznG1 HIS 128 HB3 -0.16 -0.17 -0.17 -0.04 3.20 2.66 3hznG1 HIS 128 HD2 -1.97 0.14 0.00 -0.04 6.97 5.09 3hznG1 HIS 128 HE1 -0.32 -0.01 0.01 -0.04 7.75 7.39 3hznG1 ARG 129 H -0.03 0.89 -0.23 -0.55 8.46 8.53 3hznG1 ARG 129 HA 0.07 -0.06 0.40 -0.75 4.34 3.99 3hznG1 ARG 129 HB2 0.02 0.01 -0.02 -0.04 1.90 1.86 3hznG1 ARG 129 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.69 3hznG1 ARG 129 HG2 0.09 -0.07 0.01 -0.04 1.67 1.67 3hznG1 ARG 129 HG3 0.12 0.13 -0.02 -0.04 1.67 1.86 3hznG1 ARG 129 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 3hznG1 ARG 129 HD3 0.10 0.05 -0.04 -0.04 3.22 3.30 3hznG1 VAL 130 H -0.06 0.67 0.10 -0.55 8.24 8.40 3hznG1 VAL 130 HA -0.01 0.15 0.63 -0.75 4.13 4.15 3hznG1 VAL 130 HB -0.05 0.09 0.19 -0.04 2.12 2.30 3hznG1 VAL 130 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 3hznG1 VAL 130 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85 3hznG1 SER 131 H -0.10 0.36 0.17 -0.55 8.46 8.34 3hznG1 SER 131 HA -0.05 0.13 0.51 -0.75 4.49 4.33 3hznG1 SER 131 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.85 3hznG1 SER 131 HB3 -0.16 0.02 0.08 -0.04 3.93 3.83 3hznG1 LEU 132 H -0.12 0.14 0.06 -0.55 8.37 7.90 3hznG1 LEU 132 HA -0.04 0.11 0.43 -0.75 4.35 4.09 3hznG1 LEU 132 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 3hznG1 LEU 132 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 3hznG1 LEU 132 HG -0.18 -0.04 0.04 -0.04 1.64 1.42 3hznG1 LEU 132 HD13 -0.20 0.02 0.02 -0.04 0.93 0.72 3hznG1 LEU 132 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.77 3hznG1 LYS 133 H -0.01 0.09 -0.47 -0.55 8.42 7.48 3hznG1 LYS 133 HA 0.06 0.17 0.26 -0.75 4.32 4.04 3hznG1 LYS 133 HB2 0.04 0.17 -0.17 -0.04 1.87 1.87 3hznG1 LYS 133 HB3 0.06 -0.10 0.25 -0.04 1.79 1.97 3hznG1 LYS 133 HG2 0.00 0.15 -0.27 -0.04 1.46 1.31 3hznG1 LYS 133 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.32 3hznG1 LYS 133 HD2 0.03 -0.11 0.09 -0.04 1.69 1.66 3hznG1 LYS 133 HD3 0.02 0.30 0.11 -0.04 1.68 2.06 3hznG1 LYS 133 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 3hznG1 LYS 133 HE3 0.00 -0.07 0.06 -0.04 2.99 2.95 3hznG1 ASP 134 H 0.07 0.20 -0.16 -0.55 8.40 7.97 3hznG1 ASP 134 HA 0.02 0.22 0.96 -0.75 4.63 5.07 3hznG1 ASP 134 HB2 -0.11 -0.06 0.12 -0.04 2.71 2.62 3hznG1 ASP 134 HB3 0.02 0.17 -0.17 -0.04 2.70 2.68 3hznG1 ASP 135 H 0.20 0.27 -0.19 -0.55 8.40 8.13 3hznG1 ASP 135 HA 0.25 0.06 0.28 -0.75 4.63 4.47 3hznG1 ASP 135 HB2 0.28 0.04 -0.04 -0.04 2.71 2.95 3hznG1 ASP 135 HB3 0.21 0.02 -0.17 -0.04 2.70 2.72 3hznG1 HIS 136 H 0.44 0.08 -0.18 -0.55 8.41 8.20 3hznG1 HIS 136 HA 0.01 0.18 0.35 -0.75 4.63 4.42 3hznG1 HIS 136 HB2 0.02 0.02 -0.02 -0.04 3.26 3.24 3hznG1 HIS 136 HB3 0.01 0.12 0.09 -0.04 3.20 3.38 3hznG1 HIS 136 HD2 0.02 0.01 -0.05 -0.04 6.97 6.91 3hznG1 HIS 136 HE1 0.03 0.39 0.25 -0.04 7.75 8.38 3hznG1 GLN 137 H -0.71 0.06 -0.28 -0.55 8.47 6.99 3hznG1 GLN 137 HA -0.06 0.08 0.47 -0.75 4.36 4.10 3hznG1 GLN 137 HB2 -0.18 0.09 0.04 -0.04 2.15 2.06 3hznG1 GLN 137 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 3hznG1 GLN 137 HG2 -0.09 0.00 -0.00 -0.04 2.40 2.26 3hznG1 GLN 137 HG3 -0.89 -0.09 0.02 -0.04 2.39 1.39 3hznG1 GLN 137 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 3hznG1 GLN 137 HE22 0.29 -0.01 0.03 -0.04 7.69 7.95 3hznG1 TRP 138 H 0.06 0.37 -0.19 -0.55 7.97 7.66 3hznG1 TRP 138 HA -0.19 -0.02 0.32 -0.75 4.62 3.97 3hznG1 TRP 138 HB2 -0.52 0.00 0.06 -0.04 3.23 2.73 3hznG1 TRP 138 HB3 -0.30 0.18 0.19 -0.04 3.23 3.26 3hznG1 TRP 138 HD1 -0.26 -0.02 0.07 -0.04 7.22 6.96 3hznG1 TRP 138 HE1 -0.08 -0.07 0.03 -0.04 10.20 10.03 3hznG1 TRP 138 HE3 -0.14 0.02 0.04 -0.04 7.59 7.47 3hznG1 TRP 138 HZ2 -0.02 -0.09 -0.08 -0.04 7.44 7.21 3hznG1 TRP 138 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 3hznG1 TRP 138 HH2 0.07 -0.01 -0.09 -0.04 7.19 7.12 3hznG1 ALA 140 HA 0.09 -0.08 0.33 -0.75 4.34 3.92 3hznG1 ALA 140 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 3hznG1 LYS 141 H -0.01 0.63 -0.97 -0.55 8.42 7.51 3hznG1 LYS 141 HA 0.06 -0.02 0.44 -0.75 4.32 4.05 3hznG1 LYS 141 HB2 0.00 0.16 0.16 -0.04 1.87 2.15 3hznG1 LYS 141 HB3 0.03 -0.11 0.07 -0.04 1.79 1.74 3hznG1 LYS 141 HG2 -0.03 -0.10 0.02 -0.04 1.46 1.31 3hznG1 LYS 141 HG3 0.00 0.55 0.08 -0.04 1.46 2.06 3hznG1 LYS 141 HD2 0.10 -0.02 0.00 -0.04 1.69 1.73 3hznG1 LYS 141 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.60 3hznG1 LYS 141 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 3hznG1 LYS 141 HE3 0.05 0.01 -0.20 -0.04 2.99 2.81 3hznG1 GLN 142 H -0.13 0.49 0.25 -0.55 8.47 8.53 3hznG1 GLN 142 HA 0.04 -0.00 0.53 -0.75 4.36 4.17 3hznG1 GLN 142 HB2 -0.18 0.09 -0.04 -0.04 2.15 1.98 3hznG1 GLN 142 HB3 -0.11 -0.04 0.05 -0.04 2.02 1.88 3hznG1 GLN 142 HG2 -0.75 0.31 0.07 -0.04 2.40 2.00 3hznG1 GLN 142 HG3 -0.66 -0.05 0.05 -0.04 2.39 1.68 3hznG1 GLN 142 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.88 3hznG1 GLN 142 HE22 -0.55 0.39 0.12 -0.04 7.69 7.61 3hznG1 VAL 143 H 0.14 0.24 -0.41 -0.55 8.24 7.66 3hznG1 VAL 143 HA 0.39 0.07 0.35 -0.75 4.13 4.19 3hznG1 VAL 143 HB 0.16 0.24 0.08 -0.04 2.12 2.56 3hznG1 VAL 143 HG13 0.09 -0.03 -0.24 -0.04 0.97 0.76 3hznG1 VAL 143 HG23 0.23 -0.01 -0.18 -0.04 0.95 0.96 3hznG1 TYR 144 H 0.30 0.44 -0.13 -0.55 8.29 8.35 3hznG1 TYR 144 HA -0.09 0.00 0.42 -0.75 4.56 4.14 3hznG1 TYR 144 HB2 0.00 0.11 0.16 -0.04 3.06 3.29 3hznG1 TYR 144 HB3 -0.02 -0.03 -0.03 -0.04 2.98 2.86 3hznG1 TYR 144 HD2 -0.02 0.12 -0.01 -0.04 7.15 7.20 3hznG1 TYR 144 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.75 3hznG1 LEU 145 H 0.16 0.52 -0.18 -0.55 8.37 8.32 3hznG1 LEU 145 HA 0.08 -0.03 0.44 -0.75 4.35 4.09 3hznG1 LEU 145 HB2 0.11 0.02 0.17 -0.04 1.64 1.90 3hznG1 LEU 145 HB3 0.18 0.25 0.17 -0.04 1.64 2.19 3hznG1 LEU 145 HG 0.08 -0.07 0.03 -0.04 1.64 1.64 3hznG1 LEU 145 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.88 3hznG1 LEU 145 HD23 0.13 0.08 -0.19 -0.04 0.89 0.87 3hznG1 ASN 146 H 0.14 0.49 -0.24 -0.55 8.53 8.37 3hznG1 ASN 146 HA -0.02 0.02 0.40 -0.75 4.76 4.41 3hznG1 ASN 146 HB2 -0.18 0.08 0.10 -0.04 2.88 2.85 3hznG1 ASN 146 HB3 -0.01 0.10 0.11 -0.04 2.79 2.95 3hznG1 ASN 146 HD21 -0.99 0.45 0.11 -0.04 7.03 6.55 3hznG1 ASN 146 HD22 -2.78 -0.05 -0.05 -0.04 7.74 4.82 3hznG1 VAL 147 H -0.24 0.53 -0.13 -0.55 8.24 7.85 3hznG1 VAL 147 HA -0.70 -0.01 0.33 -0.75 4.13 2.99 3hznG1 VAL 147 HB -0.38 0.11 0.17 -0.04 2.12 1.98 3hznG1 VAL 147 HG13 -0.34 -0.02 -0.17 -0.04 0.97 0.39 3hznG1 VAL 147 HG23 -1.24 0.04 -0.05 -0.04 0.95 -0.35 3hznG1 GLY 148 H -0.05 0.73 -0.13 -0.55 8.43 8.44 3hznG1 GLY 148 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.82 3hznG1 GLY 148 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 3hznG1 ASN 149 H 0.02 0.69 -0.05 -0.55 8.53 8.64 3hznG1 ASN 149 HA 0.02 -0.04 0.43 -0.75 4.76 4.41 3hznG1 ASN 149 HB2 0.04 0.01 0.12 -0.04 2.88 3.02 3hznG1 ASN 149 HB3 0.04 0.17 0.14 -0.04 2.79 3.10 3hznG1 ASN 149 HD21 0.04 -0.03 -0.10 -0.04 7.03 6.90 3hznG1 ASN 149 HD22 0.05 0.09 -0.22 -0.04 7.74 7.62 3hznG1 PHE 150 H 0.13 0.60 -0.31 -0.55 8.34 8.20 3hznG1 PHE 150 HA -0.06 -0.02 0.29 -0.75 4.62 4.08 3hznG1 PHE 150 HB2 0.03 0.11 0.01 -0.04 3.15 3.25 3hznG1 PHE 150 HB3 -0.06 0.11 0.12 -0.04 3.06 3.19 3hznG1 PHE 150 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.06 3hznG1 PHE 150 HE2 -0.08 0.04 -0.07 -0.04 7.38 7.23 3hznG1 PHE 150 HZ -0.11 -0.04 -0.10 -0.04 7.32 7.02 3hznG1 LEU 151 H 0.04 0.68 -0.03 -0.55 8.37 8.51 3hznG1 LEU 151 HA -0.14 -0.01 0.31 -0.75 4.35 3.76 3hznG1 LEU 151 HB2 -0.03 0.09 0.09 -0.04 1.64 1.75 3hznG1 LEU 151 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.47 3hznG1 LEU 151 HG 0.00 0.22 0.02 -0.04 1.64 1.84 3hznG1 LEU 151 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 3hznG1 LEU 151 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 3hznG1 LEU 152 H -0.06 0.43 -0.31 -0.55 8.37 7.89 3hznG1 LEU 152 HA -0.07 0.05 0.37 -0.75 4.35 3.95 3hznG1 LEU 152 HB2 -0.03 0.00 0.06 -0.04 1.64 1.64 3hznG1 LEU 152 HB3 -0.03 0.11 0.08 -0.04 1.64 1.75 3hznG1 LEU 152 HG -0.04 0.00 -0.18 -0.04 1.64 1.39 3hznG1 LEU 152 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 3hznG1 LEU 152 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3hznG1 GLY 153 H -0.12 0.49 -0.15 -0.55 8.43 8.11 3hznG1 GLY 153 HA2 -0.10 -0.02 0.40 -0.51 4.01 3.79 3hznG1 GLY 153 HA3 -0.15 0.04 0.30 -0.51 4.01 3.70 3hznG1 VAL 154 H -0.41 0.62 -0.10 -0.55 8.24 7.81 3hznG1 VAL 154 HA -0.25 -0.01 0.28 -0.75 4.13 3.39 3hznG1 VAL 154 HB -0.29 -0.09 -0.03 -0.04 2.12 1.67 3hznG1 VAL 154 HG13 -0.90 0.01 -0.03 -0.04 0.97 0.01 3hznG1 VAL 154 HG23 -0.34 0.07 -0.10 -0.04 0.95 0.54 3hznG1 ALA 155 H -0.17 0.35 -0.29 -0.55 8.40 7.75 3hznG1 ALA 155 HA -0.11 0.21 0.54 -0.75 4.34 4.23 3hznG1 ALA 155 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.37 3hznG1 ALA 156 H -0.10 0.38 -0.33 -0.55 8.40 7.81 3hznG1 ALA 156 HA -0.04 -0.03 0.15 -0.75 4.34 3.66 3hznG1 ALA 156 HB3 -0.06 0.00 0.13 -0.04 1.41 1.45 3hznG1 GLY 158 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 3hznG1 GLY 158 HA3 0.01 -0.19 0.35 -0.51 4.01 3.67 3hznG1 LEU 159 H -0.10 0.73 0.31 -0.55 8.37 8.77 3hznG1 LEU 159 HA -0.27 0.07 0.87 -0.75 4.35 4.27 3hznG1 LEU 159 HB2 -0.17 0.01 0.02 -0.04 1.64 1.46 3hznG1 LEU 159 HB3 -0.19 -0.07 0.18 -0.04 1.64 1.51 3hznG1 LEU 159 HG -0.11 0.12 0.01 -0.04 1.64 1.61 3hznG1 LEU 159 HD13 -0.14 -0.05 -0.02 -0.04 0.93 0.67 3hznG1 LEU 159 HD23 -0.16 -0.04 -0.07 -0.04 0.89 0.59 3hznG1 ASP 160 H -0.17 0.75 0.44 -0.55 8.40 8.88 3hznG1 ASP 160 HA -0.16 0.23 0.94 -0.75 4.63 4.89 3hznG1 ASP 160 HB2 0.03 -0.09 -0.13 -0.04 2.71 2.48 3hznG1 ASP 160 HB3 -0.19 -0.04 -0.01 -0.04 2.70 2.42 3hznG1 ALA 161 H -0.14 0.34 0.30 -0.55 8.40 8.35 3hznG1 ALA 161 HA 0.25 0.36 0.82 -0.75 4.34 5.01 3hznG1 ALA 161 HB3 -0.00 -0.00 -0.15 -0.04 1.41 1.22 3hznG1 VAL 162 H 0.13 0.44 0.24 -0.55 8.24 8.51 3hznG1 VAL 162 HA 0.03 0.10 0.57 -0.75 4.13 4.09 3hznG1 VAL 162 HB 0.08 0.02 -0.01 -0.04 2.12 2.16 3hznG1 VAL 162 HG13 0.24 -0.01 -0.01 -0.04 0.97 1.15 3hznG1 VAL 162 HG23 0.09 -0.01 -0.10 -0.04 0.95 0.88 3hznG1 PRO 163 HA 0.01 0.18 0.81 -0.51 4.44 4.94 3hznG1 PRO 163 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 3hznG1 PRO 163 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 3hznG1 PRO 163 HG2 0.04 -0.01 0.15 -0.04 2.03 2.16 3hznG1 PRO 163 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 3hznG1 PRO 163 HD2 0.03 0.06 0.20 -0.04 3.68 3.94 3hznG1 PRO 163 HD3 0.01 0.15 0.04 -0.04 3.65 3.82 3hznG1 ILE 164 H 0.04 0.93 0.41 -0.55 8.25 9.07 3hznG1 ILE 164 HA 0.09 0.10 1.01 -0.75 4.18 4.62 3hznG1 ILE 164 HB 0.05 0.09 0.17 -0.04 1.89 2.16 3hznG1 ILE 164 HG12 0.10 -0.05 -0.08 -0.04 1.49 1.42 3hznG1 ILE 164 HG13 0.08 0.04 -0.33 -0.04 1.21 0.97 3hznG1 ILE 164 HG23 0.12 -0.05 -0.26 -0.04 0.93 0.71 3hznG1 ILE 164 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 3hznG1 GLU 165 H 0.06 0.13 0.22 -0.55 8.60 8.47 3hznG1 GLU 165 HA 0.09 0.27 0.89 -0.75 4.29 4.78 3hznG1 GLU 165 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 3hznG1 GLU 165 HB3 -0.06 -0.00 0.13 -0.04 1.99 2.01 3hznG1 GLU 165 HG2 0.13 0.14 0.03 -0.04 2.34 2.59 3hznG1 GLU 165 HG3 0.10 -0.00 -0.14 -0.04 2.34 2.25 3hznG1 GLY 166 H -0.04 0.02 0.09 -0.55 8.43 7.95 3hznG1 GLY 166 HA2 -0.98 0.09 0.55 -0.51 4.01 3.16 3hznG1 GLY 166 HA3 -0.30 -0.00 0.39 -0.51 4.01 3.59 3hznG1 PHE 167 H -0.97 0.67 0.20 -0.55 8.34 7.69 3hznG1 PHE 167 HA -0.14 0.13 0.47 -0.75 4.62 4.33 3hznG1 PHE 167 HB2 -0.05 -0.02 -0.17 -0.04 3.15 2.88 3hznG1 PHE 167 HB3 -0.14 0.09 -0.35 -0.04 3.06 2.62 3hznG1 PHE 167 HD2 -0.07 -0.06 -0.70 -0.04 7.28 6.42 3hznG1 PHE 167 HE2 -0.02 0.04 -0.13 -0.04 7.38 7.23 3hznG1 PHE 167 HZ -0.01 -0.07 -0.70 -0.04 7.32 6.50 3hznG1 ASP 168 H 0.28 0.81 0.31 -0.55 8.40 9.25 3hznG1 ASP 168 HA 0.09 0.11 0.81 -0.75 4.63 4.89 3hznG1 ASP 168 HB2 0.18 0.08 0.18 -0.04 2.71 3.11 3hznG1 ASP 168 HB3 0.15 0.02 0.31 -0.04 2.70 3.14 3hznG1 ALA 169 H -0.07 0.32 0.23 -0.55 8.40 8.33 3hznG1 ALA 169 HA 0.43 0.08 0.28 -0.75 4.34 4.37 3hznG1 ALA 169 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 3hznG1 GLU 170 H 0.07 0.12 -0.07 -0.55 8.60 8.17 3hznG1 GLU 170 HA 0.07 0.08 0.45 -0.75 4.29 4.13 3hznG1 GLU 170 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 3hznG1 GLU 170 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 3hznG1 GLU 170 HG2 0.04 0.05 0.06 -0.04 2.34 2.44 3hznG1 GLU 170 HG3 0.04 -0.05 0.10 -0.04 2.34 2.39 3hznG1 VAL 171 H 0.10 0.11 -0.31 -0.55 8.24 7.59 3hznG1 VAL 171 HA 0.06 0.05 0.36 -0.75 4.13 3.85 3hznG1 VAL 171 HB 0.12 0.14 0.17 -0.04 2.12 2.50 3hznG1 VAL 171 HG13 0.06 0.05 -0.18 -0.04 0.97 0.86 3hznG1 VAL 171 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 3hznG1 LEU 172 H 0.17 0.51 -0.04 -0.55 8.37 8.47 3hznG1 LEU 172 HA 0.16 0.10 0.36 -0.75 4.35 4.22 3hznG1 LEU 172 HB2 0.16 0.05 0.04 -0.04 1.64 1.84 3hznG1 LEU 172 HB3 0.18 0.02 0.06 -0.04 1.64 1.86 3hznG1 LEU 172 HG 0.00 -0.05 -0.17 -0.04 1.64 1.38 3hznG1 LEU 172 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 3hznG1 LEU 172 HD23 -0.36 0.00 -0.13 -0.04 0.89 0.36 3hznG1 ASP 173 H 0.13 0.74 -0.11 -0.55 8.40 8.61 3hznG1 ASP 173 HA 0.12 0.00 0.34 -0.75 4.63 4.34 3hznG1 ASP 173 HB2 0.08 0.10 0.22 -0.04 2.71 3.07 3hznG1 ASP 173 HB3 0.07 -0.17 0.07 -0.04 2.70 2.63 3hznG1 ALA 174 H 0.07 0.63 -0.08 -0.55 8.40 8.47 3hznG1 ALA 174 HA 0.04 -0.08 0.45 -0.75 4.34 4.00 3hznG1 ALA 174 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 3hznG1 GLU 175 H 0.05 0.60 -0.18 -0.55 8.60 8.53 3hznG1 GLU 175 HA -0.12 -0.01 0.43 -0.75 4.29 3.83 3hznG1 GLU 175 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 3hznG1 GLU 175 HB3 0.06 0.11 0.10 -0.04 1.99 2.22 3hznG1 GLU 175 HG2 -0.16 0.21 -0.03 -0.04 2.34 2.32 3hznG1 GLU 175 HG3 -0.90 -0.04 -0.18 -0.04 2.34 1.17 3hznG1 PHE 176 H 0.17 0.34 -0.36 -0.55 8.34 7.94 3hznG1 PHE 176 HA -0.01 0.20 0.93 -0.75 4.62 4.99 3hznG1 PHE 176 HB2 -0.01 0.04 0.00 -0.04 3.15 3.15 3hznG1 PHE 176 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 3hznG1 PHE 176 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.25 3hznG1 PHE 176 HE2 -0.04 -0.02 -0.17 -0.04 7.38 7.11 3hznG1 PHE 176 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 3hznG1 GLY 177 H 0.06 0.29 -0.08 -0.55 8.43 8.16 3hznG1 GLY 177 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 3hznG1 GLY 177 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 3hznG1 LEU 178 H 0.10 0.49 -0.04 -0.55 8.37 8.37 3hznG1 LEU 178 HA 0.09 0.12 0.15 -0.75 4.35 3.95 3hznG1 LEU 178 HB2 0.09 -0.11 0.06 -0.04 1.64 1.64 3hznG1 LEU 178 HB3 0.11 0.03 -0.30 -0.04 1.64 1.43 3hznG1 LEU 178 HG 0.14 0.06 -0.08 -0.04 1.64 1.73 3hznG1 LEU 178 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.66 3hznG1 LEU 178 HD23 0.02 0.03 -0.22 -0.04 0.89 0.68 3hznG1 LYS 179 H 0.05 0.05 -0.06 -0.55 8.42 7.89 3hznG1 LYS 179 HA 0.00 0.18 0.37 -0.75 4.32 4.12 3hznG1 LYS 179 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 3hznG1 LYS 179 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 3hznG1 LYS 179 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 3hznG1 LYS 179 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3hznG1 LYS 179 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3hznG1 LYS 179 HD3 -0.00 0.00 -0.07 -0.04 1.68 1.57 3hznG1 LYS 179 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 3hznG1 LYS 179 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3hznG1 GLU 180 H 0.01 0.09 -0.30 -0.55 8.60 7.86 3hznG1 GLU 180 HA -0.01 0.05 0.41 -0.75 4.29 3.99 3hznG1 GLU 180 HB2 0.01 0.14 0.04 -0.04 2.09 2.23 3hznG1 GLU 180 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 3hznG1 GLU 180 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3hznG1 GLU 180 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 3hznG1 LYS 181 H 0.03 0.31 -0.15 -0.55 8.42 8.05 3hznG1 LYS 181 HA 0.02 0.03 0.54 -0.75 4.32 4.15 3hznG1 LYS 181 HB2 0.12 0.03 0.09 -0.04 1.87 2.07 3hznG1 LYS 181 HB3 0.14 -0.05 0.04 -0.04 1.79 1.88 3hznG1 LYS 181 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 3hznG1 LYS 181 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 3hznG1 LYS 181 HD2 0.02 0.04 -0.12 -0.04 1.69 1.59 3hznG1 LYS 181 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 3hznG1 LYS 181 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 3hznG1 LYS 181 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.88 3hznG1 GLY 182 H -0.06 0.33 -0.38 -0.55 8.43 7.78 3hznG1 GLY 182 HA2 -0.21 0.03 0.27 -0.51 4.01 3.59 3hznG1 GLY 182 HA3 -0.41 0.10 0.67 -0.51 4.01 3.86 3hznG1 TYR 183 H 0.01 0.44 -0.04 -0.55 8.29 8.15 3hznG1 TYR 183 HA -0.10 0.33 0.96 -0.75 4.56 5.00 3hznG1 TYR 183 HB2 -0.09 -0.10 -0.19 -0.04 3.06 2.64 3hznG1 TYR 183 HB3 -0.07 -0.02 -0.16 -0.04 2.98 2.69 3hznG1 TYR 183 HD2 -0.17 -0.03 -0.50 -0.04 7.15 6.41 3hznG1 TYR 183 HE2 -0.31 0.05 -0.24 -0.04 6.85 6.30 3hznG1 THR 184 H 0.12 0.64 0.21 -0.55 8.28 8.70 3hznG1 THR 184 HA 0.08 -0.04 0.57 -0.75 4.39 4.25 3hznG1 THR 184 HB 0.04 0.04 -0.18 -0.04 4.32 4.18 3hznG1 THR 184 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 3hznG1 SER 185 H 0.11 0.07 0.10 -0.55 8.46 8.20 3hznG1 SER 185 HA 0.07 0.21 0.62 -0.75 4.49 4.64 3hznG1 SER 185 HB2 0.03 0.04 -0.09 -0.04 3.95 3.90 3hznG1 SER 185 HB3 0.02 -0.01 -0.09 -0.04 3.93 3.82 3hznG1 LEU 186 H 0.14 0.61 0.43 -0.55 8.37 9.01 3hznG1 LEU 186 HA 0.20 0.17 1.08 -0.75 4.35 5.05 3hznG1 LEU 186 HB2 0.06 0.02 0.05 -0.04 1.64 1.73 3hznG1 LEU 186 HB3 0.17 -0.03 -0.01 -0.04 1.64 1.74 3hznG1 LEU 186 HG 0.12 0.00 -0.31 -0.04 1.64 1.41 3hznG1 LEU 186 HD13 0.15 0.01 -0.01 -0.04 0.93 1.04 3hznG1 LEU 186 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 3hznG1 VAL 187 H 0.12 0.24 0.33 -0.55 8.24 8.37 3hznG1 VAL 187 HA 0.28 0.33 0.97 -0.75 4.13 4.95 3hznG1 VAL 187 HB -0.28 -0.06 -0.01 -0.04 2.12 1.72 3hznG1 VAL 187 HG13 -0.13 0.02 -0.18 -0.04 0.97 0.65 3hznG1 VAL 187 HG23 -0.49 0.00 -0.28 -0.04 0.95 0.14 3hznG1 VAL 188 H 0.03 0.67 0.32 -0.55 8.24 8.70 3hznG1 VAL 188 HA -0.10 0.29 1.09 -0.75 4.13 4.67 3hznG1 VAL 188 HB -0.22 -0.01 0.07 -0.04 2.12 1.93 3hznG1 VAL 188 HG13 -0.15 0.01 -0.24 -0.04 0.97 0.55 3hznG1 VAL 188 HG23 -0.81 -0.02 -0.18 -0.04 0.95 -0.10 3hznG1 VAL 189 H 0.02 0.73 0.25 -0.55 8.24 8.68 3hznG1 VAL 189 HA 0.05 0.51 1.19 -0.75 4.13 5.13 3hznG1 VAL 189 HB 0.26 -0.07 0.15 -0.04 2.12 2.41 3hznG1 VAL 189 HG13 0.22 0.02 -0.20 -0.04 0.97 0.97 3hznG1 VAL 189 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 3hznG1 PRO 190 HA -0.16 0.12 0.77 -0.51 4.44 4.65 3hznG1 PRO 190 HB2 -0.32 -0.05 -0.01 -0.04 2.28 1.86 3hznG1 PRO 190 HB3 -0.46 0.17 0.03 -0.04 2.02 1.72 3hznG1 PRO 190 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 3hznG1 PRO 190 HG3 -0.09 0.03 -0.06 -0.04 2.03 1.87 3hznG1 PRO 190 HD2 0.06 0.29 0.32 -0.04 3.68 4.31 3hznG1 PRO 190 HD3 -0.01 0.09 -0.25 -0.04 3.65 3.43 3hznG1 VAL 191 H -0.18 0.67 0.39 -0.55 8.24 8.57 3hznG1 VAL 191 HA 0.03 0.40 1.08 -0.75 4.13 4.88 3hznG1 VAL 191 HB 0.03 -0.05 0.13 -0.04 2.12 2.19 3hznG1 VAL 191 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.78 3hznG1 VAL 191 HG23 0.17 0.02 -0.27 -0.04 0.95 0.83 3hznG1 GLY 192 H 0.08 0.79 0.32 -0.55 8.43 9.08 3hznG1 GLY 192 HA2 -0.02 0.01 0.38 -0.51 4.01 3.86 3hznG1 GLY 192 HA3 0.09 -0.04 0.64 -0.51 4.01 4.19 3hznG1 HIS 193 H 0.30 0.30 0.22 -0.55 8.41 8.68 3hznG1 HIS 193 HA 0.13 0.16 0.97 -0.75 4.63 5.14 3hznG1 HIS 193 HB2 0.04 -0.03 0.14 -0.04 3.26 3.38 3hznG1 HIS 193 HB3 0.00 0.09 0.08 -0.04 3.20 3.32 3hznG1 HIS 193 HD2 0.06 0.07 0.10 -0.04 6.97 7.16 3hznG1 HIS 193 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.56 3hznG1 HIS 194 H 0.34 0.18 0.15 -0.55 8.41 8.53 3hznG1 HIS 194 HA -0.24 0.15 0.53 -0.75 4.63 4.31 3hznG1 HIS 194 HB2 -0.07 -0.01 0.18 -0.04 3.26 3.32 3hznG1 HIS 194 HB3 -0.07 -0.01 0.13 -0.04 3.20 3.20 3hznG1 HIS 194 HD2 -0.03 0.09 -0.06 -0.04 6.97 6.93 3hznG1 HIS 194 HE1 0.06 0.03 0.00 -0.04 7.75 7.80 3hznG1 SER 195 H -0.07 0.51 0.16 -0.55 8.46 8.51 3hznG1 SER 195 HA -0.14 0.19 0.79 -0.75 4.49 4.57 3hznG1 SER 195 HB2 -0.06 -0.02 0.04 -0.04 3.95 3.88 3hznG1 SER 195 HB3 -0.03 0.12 -0.38 -0.04 3.93 3.61 3hznG1 VAL 196 H -0.11 0.16 0.10 -0.55 8.24 7.84 3hznG1 VAL 196 HA -0.08 0.18 0.38 -0.75 4.13 3.86 3hznG1 VAL 196 HB -0.05 0.04 0.11 -0.04 2.12 2.19 3hznG1 VAL 196 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 3hznG1 VAL 196 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 3hznG1 GLU 197 H -0.16 -0.02 -0.61 -0.55 8.60 7.26 3hznG1 GLU 197 HA -0.84 0.27 0.81 -0.75 4.29 3.77 3hznG1 GLU 197 HB2 -0.13 -0.02 -0.01 -0.04 2.09 1.89 3hznG1 GLU 197 HB3 -0.20 0.00 0.15 -0.04 1.99 1.90 3hznG1 GLU 197 HG2 -0.08 0.10 -0.10 -0.04 2.34 2.22 3hznG1 GLU 197 HG3 -0.07 -0.07 -0.18 -0.04 2.34 1.98 3hznG1 ASP 198 H -0.21 0.55 -0.34 -0.55 8.40 7.84 3hznG1 ASP 198 HA -0.13 0.04 0.87 -0.75 4.63 4.65 3hznG1 ASP 198 HB2 -0.05 0.12 0.25 -0.04 2.71 2.99 3hznG1 ASP 198 HB3 0.09 0.21 0.24 -0.04 2.70 3.21 3hznG1 PHE 199 H -0.00 0.21 0.05 -0.55 8.34 8.04 3hznG1 PHE 199 HA -0.02 0.21 0.22 -0.75 4.62 4.27 3hznG1 PHE 199 HB2 -0.01 -0.00 0.07 -0.04 3.15 3.17 3hznG1 PHE 199 HB3 -0.02 0.04 0.01 -0.04 3.06 3.04 3hznG1 PHE 199 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 3hznG1 PHE 199 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3hznG1 PHE 199 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 3hznG1 ASN 200 H 0.07 0.04 -0.05 -0.55 8.53 8.04 3hznG1 ASN 200 HA -0.01 0.06 0.40 -0.75 4.76 4.46 3hznG1 ASN 200 HB2 0.08 -0.09 0.13 -0.04 2.88 2.96 3hznG1 ASN 200 HB3 0.13 0.08 0.01 -0.04 2.79 2.97 3hznG1 ASN 200 HD21 0.13 -0.09 0.07 -0.04 7.03 7.10 3hznG1 ASN 200 HD22 0.19 0.48 0.13 -0.04 7.74 8.51 3hznG1 ALA 201 H -0.16 0.15 -0.74 -0.55 8.40 7.10 3hznG1 ALA 201 HA -1.18 0.14 0.42 -0.75 4.34 2.97 3hznG1 ALA 201 HB3 -0.29 0.01 0.06 -0.04 1.41 1.14 3hznG1 GLY 202 H -0.07 0.94 -0.20 -0.55 8.43 8.56 3hznG1 GLY 202 HA2 -0.06 0.11 0.70 -0.51 4.01 4.26 3hznG1 GLY 202 HA3 0.01 -0.11 0.29 -0.51 4.01 3.70 3hznG1 LEU 203 H -0.10 0.20 -0.18 -0.55 8.37 7.74 3hznG1 LEU 203 HA -0.04 0.08 0.75 -0.75 4.35 4.38 3hznG1 LEU 203 HB2 -0.05 0.08 0.09 -0.04 1.64 1.72 3hznG1 LEU 203 HB3 -0.03 0.08 0.07 -0.04 1.64 1.72 3hznG1 LEU 203 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 3hznG1 LEU 203 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.86 3hznG1 LEU 203 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 3hznG1 PRO 204 HA -0.04 0.16 0.70 -0.51 4.44 4.75 3hznG1 PRO 204 HB2 -0.01 0.11 0.03 -0.04 2.28 2.37 3hznG1 PRO 204 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.04 3hznG1 PRO 204 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 3hznG1 PRO 204 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.02 3hznG1 PRO 204 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 3hznG1 PRO 204 HD3 -0.03 0.15 0.21 -0.04 3.65 3.94 3hznG1 LYS 205 H -0.01 0.14 0.16 -0.55 8.42 8.15 3hznG1 LYS 205 HA 0.01 0.06 0.50 -0.75 4.32 4.13 3hznG1 LYS 205 HB2 0.01 -0.07 0.09 -0.04 1.87 1.86 3hznG1 LYS 205 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 3hznG1 LYS 205 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 3hznG1 LYS 205 HG3 0.01 0.05 0.12 -0.04 1.46 1.59 3hznG1 LYS 205 HD2 0.04 0.27 -0.15 -0.04 1.69 1.81 3hznG1 LYS 205 HD3 0.02 -0.15 0.08 -0.04 1.68 1.58 3hznG1 LYS 205 HE2 0.03 0.10 0.02 -0.04 2.99 3.09 3hznG1 LYS 205 HE3 0.03 -0.18 -0.00 -0.04 2.99 2.79 3hznG1 SER 206 H 0.01 0.21 0.16 -0.55 8.46 8.29 3hznG1 SER 206 HA 0.00 0.14 0.72 -0.75 4.49 4.59 3hznG1 SER 206 HB2 0.00 0.08 -0.04 -0.04 3.95 3.95 3hznG1 SER 206 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 3hznG1 ARG 207 H 0.01 0.24 0.09 -0.55 8.46 8.24 3hznG1 ARG 207 HA 0.01 0.13 0.66 -0.75 4.34 4.39 3hznG1 ARG 207 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.84 3hznG1 ARG 207 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 3hznG1 ARG 207 HG2 0.01 -0.06 -0.39 -0.04 1.67 1.19 3hznG1 ARG 207 HG3 0.01 0.01 -0.06 -0.04 1.67 1.59 3hznG1 ARG 207 HD2 0.01 -0.06 0.07 -0.04 3.22 3.20 3hznG1 ARG 207 HD3 0.02 0.20 0.17 -0.04 3.22 3.57 3hznG1 LEU 208 H 0.01 0.11 0.09 -0.55 8.37 8.03 3hznG1 LEU 208 HA 0.01 0.09 0.52 -0.75 4.35 4.21 3hznG1 LEU 208 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.59 3hznG1 LEU 208 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 3hznG1 LEU 208 HG 0.01 -0.03 0.08 -0.04 1.64 1.66 3hznG1 LEU 208 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3hznG1 LEU 208 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3hznG1 PRO 209 HA 0.00 0.14 0.52 -0.51 4.44 4.60 3hznG1 PRO 209 HB2 0.00 -0.14 0.06 -0.04 2.28 2.16 3hznG1 PRO 209 HB3 0.00 0.11 0.13 -0.04 2.02 2.23 3hznG1 PRO 209 HG2 0.00 -0.04 0.08 -0.04 2.03 2.04 3hznG1 PRO 209 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 3hznG1 PRO 209 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 3hznG1 PRO 209 HD3 0.00 0.19 0.24 -0.04 3.65 4.04 3hznG1 LEU 210 H 0.01 0.22 0.17 -0.55 8.37 8.22 3hznG1 LEU 210 HA 0.01 0.08 0.41 -0.75 4.35 4.09 3hznG1 LEU 210 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 3hznG1 LEU 210 HB3 0.01 0.05 -0.01 -0.04 1.64 1.64 3hznG1 LEU 210 HG 0.01 0.01 0.10 -0.04 1.64 1.72 3hznG1 LEU 210 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3hznG1 LEU 210 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3hznG1 GLU 211 H 0.00 0.05 -0.33 -0.55 8.60 7.78 3hznG1 GLU 211 HA 0.00 0.08 0.36 -0.75 4.29 3.98 3hznG1 GLU 211 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 3hznG1 GLU 211 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 3hznG1 GLU 211 HG2 0.00 0.06 -0.04 -0.04 2.34 2.32 3hznG1 GLU 211 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 3hznG1 THR 212 H 0.01 0.53 -0.48 -0.55 8.28 7.78 3hznG1 THR 212 HA 0.01 0.14 0.63 -0.75 4.39 4.41 3hznG1 THR 212 HB 0.01 0.07 0.00 -0.04 4.32 4.35 3hznG1 THR 212 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 3hznG1 THR 213 H 0.01 0.17 -0.01 -0.55 8.28 7.90 3hznG1 THR 213 HA 0.01 0.16 0.40 -0.75 4.39 4.21 3hznG1 THR 213 HB 0.01 -0.01 0.05 -0.04 4.32 4.34 3hznG1 THR 213 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 3hznG1 LEU 214 H 0.01 0.46 -0.08 -0.55 8.37 8.21 3hznG1 LEU 214 HA 0.01 0.17 1.03 -0.75 4.35 4.80 3hznG1 LEU 214 HB2 0.01 -0.01 -0.10 -0.04 1.64 1.50 3hznG1 LEU 214 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 3hznG1 LEU 214 HG 0.01 -0.03 -0.56 -0.04 1.64 1.03 3hznG1 LEU 214 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 3hznG1 LEU 214 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 3hznG1 THR 215 H 0.01 0.21 0.10 -0.55 8.28 8.06 3hznG1 THR 215 HA 0.01 0.17 0.89 -0.75 4.39 4.71 3hznG1 THR 215 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 3hznG1 THR 215 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 3hznG1 GLU 216 H 0.01 0.22 0.08 -0.55 8.60 8.36 3hznG1 GLU 216 HA 0.01 0.14 0.70 -0.75 4.29 4.39 3hznG1 GLU 216 HB2 0.01 0.01 -0.00 -0.04 2.09 2.06 3hznG1 GLU 216 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 3hznG1 GLU 216 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 3hznG1 GLU 216 HG3 0.01 0.04 -0.05 -0.04 2.34 2.29 3hznG1 VAL 217 H 0.01 0.26 0.05 -0.55 8.24 8.01 3hznG1 VAL 217 HA 0.01 0.23 0.55 -0.75 4.13 4.17 3hznG1 VAL 217 HB 0.01 0.00 0.04 -0.04 2.12 2.13 3hznG1 VAL 217 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 3hznG1 VAL 217 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89