============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 8 1.040 12.171 64.742 54.789 -99.200 -91.000 TRP6 8 1.020 14.303 65.120 55.740 -99.200 -91.000 TRP 9 1.040 9.895 72.538 50.472 -99.200 -91.000 TRP6 9 1.020 8.108 72.596 48.925 -99.200 -91.000 PHE 15 1.000 20.319 56.820 38.573 -99.200 -91.000 PHE 25 1.000 8.289 61.078 35.424 -99.200 -91.000 HIS 29 0.900 13.009 72.486 44.025 -99.200 -91.000 TYR 34 0.840 4.117 59.928 58.653 -99.200 -91.000 TRP 44 1.040 3.956 54.829 59.046 -99.200 -91.000 TRP6 44 1.020 2.798 53.395 57.559 -99.200 -91.000 PHE 51 1.000 7.662 60.820 41.018 -99.200 -91.000 TRP 52 1.040 4.254 55.225 41.149 -99.200 -91.000 TRP6 52 1.020 5.456 55.370 39.129 -99.200 -91.000 TYR 54 0.840 6.607 56.868 46.918 -99.200 -91.000 TYR 62 0.840 18.157 58.017 65.338 -99.200 -91.000 PHE 67 1.000 15.475 56.604 53.985 -99.200 -91.000 PHE 72 1.000 10.034 46.126 43.556 -99.200 -91.000 TYR 78 0.840 -1.272 53.101 43.562 -99.200 -91.000 TYR 106 0.840 13.064 58.268 48.842 -99.200 -91.000 PHE 109 1.000 7.537 54.545 42.525 -99.200 -91.000 TYR 118 0.840 11.021 56.596 38.696 -99.200 -91.000 PHE 123 1.000 15.265 72.541 51.254 -99.200 -91.000 PHE 128 1.000 13.130 80.242 58.793 -99.200 -91.000 PHE 133 1.000 12.013 74.971 46.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3iA1 ALA 29 HA -0.13 -0.03 0.23 -0.75 4.34 3.65 3h3iA1 ALA 29 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 3h3iA1 VAL 30 H -0.10 0.17 0.00 -0.55 8.24 7.77 3h3iA1 VAL 30 HA -0.64 0.10 0.64 -0.75 4.13 3.48 3h3iA1 VAL 30 HB -0.09 0.06 -0.08 -0.04 2.12 1.96 3h3iA1 VAL 30 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 3h3iA1 VAL 30 HG23 0.16 -0.01 -0.05 -0.04 0.95 1.01 3h3iA1 GLU 31 H -0.11 0.18 -0.20 -0.55 8.60 7.91 3h3iA1 GLU 31 HA 0.04 0.03 0.27 -0.75 4.29 3.87 3h3iA1 LYS 32 H 0.30 0.00 -0.19 -0.55 8.42 7.98 3h3iA1 LYS 32 HA 0.13 0.08 0.25 -0.75 4.32 4.03 3h3iA1 ALA 34 HA 0.15 -0.11 -0.06 -0.75 4.34 3.57 3h3iA1 ALA 34 HB3 0.09 -0.04 0.02 -0.04 1.41 1.44 3h3iA1 GLY 35 H 0.15 0.67 0.39 -0.55 8.43 9.09 3h3iA1 GLY 35 HA2 -0.28 -0.00 0.28 -0.51 4.01 3.51 3h3iA1 GLY 35 HA3 -0.72 0.10 0.52 -0.51 4.01 3.40 3h3iA1 ASP 36 H -0.58 0.22 0.20 -0.55 8.40 7.68 3h3iA1 ASP 36 HA -0.25 0.17 0.93 -0.75 4.63 4.73 3h3iA1 ASP 36 HB2 -0.30 0.00 0.19 -0.04 2.71 2.57 3h3iA1 ASP 36 HB3 -0.29 0.01 0.05 -0.04 2.70 2.43 3h3iA1 TRP 37 H -0.03 0.27 0.22 -0.55 7.97 7.88 3h3iA1 TRP 37 HA -0.15 0.21 1.08 -0.75 4.62 5.01 3h3iA1 TRP 37 HB2 -0.05 -0.00 -0.15 -0.04 3.23 2.99 3h3iA1 TRP 37 HB3 -0.03 0.03 -0.20 -0.04 3.23 3.00 3h3iA1 TRP 37 HD1 -0.04 0.09 -0.17 -0.04 7.22 7.05 3h3iA1 TRP 37 HE1 -0.05 0.01 -0.16 -0.04 10.20 9.96 3h3iA1 TRP 37 HE3 0.05 -0.06 -0.68 -0.04 7.59 6.86 3h3iA1 TRP 37 HZ2 0.00 0.16 -0.20 -0.04 7.44 7.36 3h3iA1 TRP 37 HZ3 0.10 -0.01 -0.47 -0.04 7.13 6.71 3h3iA1 TRP 37 HH2 0.06 0.09 -0.14 -0.04 7.19 7.16 3h3iA1 TRP 38 H -0.03 0.65 0.31 -0.55 7.97 8.36 3h3iA1 TRP 38 HA 0.00 0.27 0.89 -0.75 4.62 5.03 3h3iA1 TRP 38 HB2 -0.88 -0.01 0.20 -0.04 3.23 2.50 3h3iA1 TRP 38 HB3 -0.03 -0.01 0.02 -0.04 3.23 3.16 3h3iA1 TRP 38 HD1 -0.20 -0.06 -0.03 -0.04 7.22 6.90 3h3iA1 TRP 38 HE1 0.05 -0.07 -0.03 -0.04 10.20 10.10 3h3iA1 TRP 38 HE3 0.10 0.06 -0.32 -0.04 7.59 7.38 3h3iA1 TRP 38 HZ2 0.09 0.02 0.02 -0.04 7.44 7.54 3h3iA1 TRP 38 HZ3 0.15 0.20 -0.21 -0.04 7.13 7.23 3h3iA1 TRP 38 HH2 0.14 0.13 0.01 -0.04 7.19 7.42 3h3iA1 VAL 39 H 0.22 0.78 0.32 -0.55 8.24 9.01 3h3iA1 VAL 39 HA 0.12 0.27 1.09 -0.75 4.13 4.86 3h3iA1 VAL 39 HB -0.03 0.01 -0.04 -0.04 2.12 2.02 3h3iA1 VAL 39 HG13 0.08 -0.03 -0.50 -0.04 0.97 0.48 3h3iA1 VAL 39 HG23 0.04 0.02 -0.23 -0.04 0.95 0.73 3h3iA1 THR 40 H -0.06 0.62 0.45 -0.55 8.28 8.74 3h3iA1 THR 40 HA -0.17 0.31 0.86 -0.75 4.39 4.64 3h3iA1 THR 40 HB -0.20 -0.09 0.07 -0.04 4.32 4.07 3h3iA1 THR 40 HG23 -0.53 0.01 -0.17 -0.04 1.22 0.49 3h3iA1 VAL 41 H -0.19 0.18 0.17 -0.55 8.24 7.85 3h3iA1 VAL 41 HA -0.26 0.32 1.10 -0.75 4.13 4.54 3h3iA1 VAL 41 HB -0.54 -0.08 0.14 -0.04 2.12 1.60 3h3iA1 VAL 41 HG13 -0.65 0.01 -0.14 -0.04 0.97 0.15 3h3iA1 VAL 41 HG23 -0.70 0.00 -0.21 -0.04 0.95 0.00 3h3iA1 ASN 42 H -0.16 0.69 0.34 -0.55 8.53 8.85 3h3iA1 ASN 42 HA -0.13 0.08 1.02 -0.75 4.76 4.97 3h3iA1 ASN 42 HB2 -0.20 0.04 0.14 -0.04 2.88 2.82 3h3iA1 ASN 42 HB3 -0.25 0.11 0.13 -0.04 2.79 2.74 3h3iA1 ASN 42 HD21 -0.10 -0.01 -0.04 -0.04 7.03 6.85 3h3iA1 ASN 42 HD22 -0.15 0.03 -0.06 -0.04 7.74 7.52 3h3iA1 ALA 43 H -0.19 0.51 0.39 -0.55 8.40 8.56 3h3iA1 ALA 43 HA -0.17 0.22 0.82 -0.75 4.34 4.46 3h3iA1 ALA 43 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.23 3h3iA1 PHE 44 H 0.06 0.59 0.23 -0.55 8.34 8.67 3h3iA1 PHE 44 HA -0.05 0.23 0.74 -0.75 4.62 4.79 3h3iA1 PHE 44 HB2 -0.10 -0.01 0.20 -0.04 3.15 3.20 3h3iA1 PHE 44 HB3 -0.06 -0.04 -0.13 -0.04 3.06 2.80 3h3iA1 PHE 44 HD2 -0.08 0.15 -0.19 -0.04 7.28 7.12 3h3iA1 PHE 44 HE2 -0.06 0.03 -0.16 -0.04 7.38 7.14 3h3iA1 PHE 44 HZ -0.06 0.02 -0.10 -0.04 7.32 7.14 3h3iA1 ILE 45 H -0.01 0.67 0.20 -0.55 8.25 8.55 3h3iA1 ILE 45 HA 0.04 0.11 0.87 -0.75 4.18 4.44 3h3iA1 ILE 45 HB 0.02 0.05 0.13 -0.04 1.89 2.05 3h3iA1 ILE 45 HG12 0.06 0.03 -0.11 -0.04 1.49 1.43 3h3iA1 ILE 45 HG13 0.00 -0.08 -0.38 -0.04 1.21 0.70 3h3iA1 ILE 45 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 3h3iA1 ILE 45 HD13 0.10 0.00 -0.04 -0.04 0.88 0.90 3h3iA1 ASP 46 H 0.04 0.20 0.11 -0.55 8.40 8.20 3h3iA1 ASP 46 HA 0.03 0.05 0.33 -0.75 4.63 4.28 3h3iA1 ASP 46 HB2 0.03 0.16 -0.07 -0.04 2.71 2.78 3h3iA1 ASP 46 HB3 0.02 0.01 0.23 -0.04 2.70 2.92 3h3iA1 GLY 47 H 0.06 0.10 -0.28 -0.55 8.43 7.76 3h3iA1 GLY 47 HA2 0.05 -0.00 0.26 -0.51 4.01 3.80 3h3iA1 GLY 47 HA3 0.04 0.13 0.49 -0.51 4.01 4.16 3h3iA1 LYS 48 H 0.05 0.38 -0.69 -0.55 8.42 7.61 3h3iA1 LYS 48 HA 0.06 0.12 0.78 -0.75 4.32 4.53 3h3iA1 GLU 49 H -0.03 0.15 0.13 -0.55 8.60 8.31 3h3iA1 GLU 49 HA -0.61 0.14 0.62 -0.75 4.29 3.68 3h3iA1 GLU 49 HB2 -0.38 0.01 0.06 -0.04 2.09 1.74 3h3iA1 GLU 49 HB3 -0.17 -0.02 0.15 -0.04 1.99 1.91 3h3iA1 GLU 49 HG2 -0.32 0.00 -0.33 -0.04 2.34 1.65 3h3iA1 GLU 49 HG3 -0.87 -0.01 -0.12 -0.04 2.34 1.29 3h3iA1 VAL 50 H -0.22 0.82 0.49 -0.55 8.24 8.77 3h3iA1 VAL 50 HA -0.07 0.12 0.79 -0.75 4.13 4.22 3h3iA1 VAL 50 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 3h3iA1 VAL 50 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 3h3iA1 VAL 50 HG23 -0.02 0.03 0.02 -0.04 0.95 0.93 3h3iA1 GLU 51 H -0.05 0.18 0.14 -0.55 8.60 8.32 3h3iA1 GLU 51 HA -0.09 0.02 0.55 -0.75 4.29 4.02 3h3iA1 GLU 51 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 3h3iA1 GLU 51 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 3h3iA1 GLU 51 HG2 -0.05 0.02 -0.22 -0.04 2.34 2.05 3h3iA1 GLU 51 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 3h3iA1 ASP 52 H -0.09 0.14 0.18 -0.55 8.40 8.08 3h3iA1 ASP 52 HA -0.06 0.31 0.50 -0.75 4.63 4.63 3h3iA1 ASP 52 HB2 -0.08 0.01 0.02 -0.04 2.71 2.63 3h3iA1 ASP 52 HB3 -0.02 0.12 -0.06 -0.04 2.70 2.70 3h3iA1 PRO 53 HA 0.11 0.15 0.34 -0.51 4.44 4.54 3h3iA1 PRO 53 HB2 0.34 0.03 -0.06 -0.04 2.28 2.56 3h3iA1 PRO 53 HB3 0.11 0.01 0.02 -0.04 2.02 2.12 3h3iA1 PRO 53 HG2 -0.04 0.00 0.00 -0.04 2.03 1.95 3h3iA1 PRO 53 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 3h3iA1 PRO 53 HD2 -0.08 0.29 0.25 -0.04 3.68 4.10 3h3iA1 PRO 53 HD3 -0.04 0.25 -0.19 -0.04 3.65 3.62 3h3iA1 PHE 54 H 0.29 0.09 -0.19 -0.55 8.34 7.97 3h3iA1 PHE 54 HA 0.08 0.14 0.45 -0.75 4.62 4.53 3h3iA1 PHE 54 HB2 0.21 -0.07 0.03 -0.04 3.15 3.28 3h3iA1 PHE 54 HB3 0.12 0.07 0.04 -0.04 3.06 3.24 3h3iA1 PHE 54 HD2 0.14 -0.04 -0.17 -0.04 7.28 7.16 3h3iA1 PHE 54 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.37 3h3iA1 PHE 54 HZ 0.44 -0.04 -0.06 -0.04 7.32 7.62 3h3iA1 GLY 55 H 0.16 0.29 -0.35 -0.55 8.43 7.99 3h3iA1 GLY 55 HA2 0.08 0.05 0.31 -0.51 4.01 3.93 3h3iA1 GLY 55 HA3 0.09 0.12 0.49 -0.51 4.01 4.20 3h3iA1 ALA 56 H 0.16 -0.05 -0.15 -0.55 8.40 7.82 3h3iA1 ALA 56 HA 0.14 0.14 0.32 -0.75 4.34 4.19 3h3iA1 ALA 56 HB3 0.22 -0.00 0.03 -0.04 1.41 1.62 3h3iA1 GLY 57 H 0.02 -0.09 -0.24 -0.55 8.43 7.58 3h3iA1 GLY 57 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.67 3h3iA1 GLY 57 HA3 0.05 0.12 0.46 -0.51 4.01 4.12 3h3iA1 HIS 58 H 0.07 0.06 0.18 -0.55 8.41 8.17 3h3iA1 HIS 58 HA -0.06 0.26 0.68 -0.75 4.63 4.76 3h3iA1 HIS 58 HB2 -0.66 -0.08 0.14 -0.04 3.26 2.62 3h3iA1 HIS 58 HB3 -0.45 0.02 -0.03 -0.04 3.20 2.69 3h3iA1 HIS 58 HD2 -0.35 0.04 -0.16 -0.04 6.97 6.46 3h3iA1 HIS 58 HE1 -0.12 -0.00 -0.03 -0.04 7.75 7.55 3h3iA1 LEU 59 H 0.23 0.75 0.44 -0.55 8.37 9.25 3h3iA1 LEU 59 HA 0.30 0.16 0.93 -0.75 4.35 4.99 3h3iA1 LEU 59 HB2 0.10 -0.07 -0.03 -0.04 1.64 1.60 3h3iA1 LEU 59 HB3 0.12 0.03 -0.03 -0.04 1.64 1.73 3h3iA1 LEU 59 HG 0.10 0.12 -0.29 -0.04 1.64 1.53 3h3iA1 LEU 59 HD13 0.17 -0.05 -0.18 -0.04 0.93 0.83 3h3iA1 LEU 59 HD23 0.18 0.05 -0.10 -0.04 0.89 0.98 3h3iA1 GLN 60 H -0.05 0.15 0.12 -0.55 8.47 8.14 3h3iA1 GLN 60 HA -0.49 0.43 0.90 -0.75 4.36 4.45 3h3iA1 GLN 60 HB2 -0.29 -0.01 0.13 -0.04 2.15 1.94 3h3iA1 GLN 60 HB3 -0.49 0.04 0.13 -0.04 2.02 1.66 3h3iA1 GLN 60 HG2 -2.60 0.03 -0.04 -0.04 2.40 -0.26 3h3iA1 GLN 60 HG3 -0.90 -0.02 0.01 -0.04 2.39 1.45 3h3iA1 GLN 60 HE21 -0.27 -0.02 -0.02 -0.04 6.97 6.61 3h3iA1 GLN 60 HE22 -0.85 0.02 -0.04 -0.04 7.69 6.77 3h3iA1 SER 62 HA 0.23 0.07 0.47 -0.75 4.49 4.52 3h3iA1 SER 62 HB2 0.20 -0.11 0.02 -0.04 3.95 4.02 3h3iA1 SER 62 HB3 0.25 0.06 -0.05 -0.04 3.93 4.16 3h3iA1 THR 63 H 0.31 0.55 0.35 -0.55 8.28 8.94 3h3iA1 THR 63 HA -0.12 0.31 0.89 -0.75 4.39 4.71 3h3iA1 THR 63 HB -0.05 0.11 0.05 -0.04 4.32 4.39 3h3iA1 THR 63 HG23 -0.22 -0.03 -0.10 -0.04 1.22 0.83 3h3iA1 TYR 64 H -0.35 0.55 0.23 -0.55 8.29 8.16 3h3iA1 TYR 64 HA 0.06 0.08 0.53 -0.75 4.56 4.48 3h3iA1 TYR 64 HB2 0.04 -0.03 0.10 -0.04 3.06 3.13 3h3iA1 TYR 64 HB3 0.02 0.05 0.02 -0.04 2.98 3.03 3h3iA1 TYR 64 HD2 0.05 0.15 -0.33 -0.04 7.15 6.98 3h3iA1 TYR 64 HE2 -0.34 -0.03 -0.15 -0.04 6.85 6.29 3h3iA1 ASN 65 H 0.21 0.07 0.12 -0.55 8.53 8.38 3h3iA1 ASN 65 HA 0.09 0.14 0.50 -0.75 4.76 4.74 3h3iA1 ASN 65 HB2 0.11 -0.01 0.08 -0.04 2.88 3.02 3h3iA1 ASN 65 HB3 0.07 -0.09 0.13 -0.04 2.79 2.86 3h3iA1 ASN 65 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 3h3iA1 ASN 65 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 3h3iA1 THR 66 H 0.07 0.09 0.25 -0.55 8.28 8.14 3h3iA1 THR 66 HA 0.50 0.22 0.59 -0.75 4.39 4.94 3h3iA1 THR 66 HB 0.11 -0.06 0.16 -0.04 4.32 4.49 3h3iA1 THR 66 HG23 -0.25 0.09 -0.05 -0.04 1.22 0.97 3h3iA1 ALA 67 H 0.25 0.17 0.15 -0.55 8.40 8.42 3h3iA1 ALA 67 HA 0.09 0.17 0.42 -0.75 4.34 4.27 3h3iA1 ALA 67 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 3h3iA1 SER 68 H 0.07 0.00 -0.21 -0.55 8.46 7.78 3h3iA1 SER 68 HA 0.03 0.19 0.45 -0.75 4.49 4.40 3h3iA1 SER 68 HB2 0.01 -0.09 -0.05 -0.04 3.95 3.78 3h3iA1 SER 68 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 3h3iA1 ASN 69 H 0.05 0.40 -0.69 -0.55 8.53 7.75 3h3iA1 ASN 69 HA 0.02 0.00 0.27 -0.75 4.76 4.30 3h3iA1 ASN 69 HB2 0.01 0.00 -0.16 -0.04 2.88 2.69 3h3iA1 ASN 69 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 3h3iA1 ASN 69 HD21 -0.03 0.07 0.05 -0.04 7.03 7.09 3h3iA1 ASN 69 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.70 3h3iA1 SER 70 H -0.00 -0.10 -0.24 -0.55 8.46 7.57 3h3iA1 SER 70 HA -0.03 0.08 0.34 -0.75 4.49 4.13 3h3iA1 SER 70 HB2 -0.04 -0.00 0.05 -0.04 3.95 3.92 3h3iA1 SER 70 HB3 -0.05 0.14 0.11 -0.04 3.93 4.08 3h3iA1 GLU 71 H -0.03 0.08 0.22 -0.55 8.60 8.31 3h3iA1 GLU 71 HA -0.08 0.26 0.64 -0.75 4.29 4.36 3h3iA1 GLU 71 HB2 -0.03 -0.07 0.14 -0.04 2.09 2.09 3h3iA1 GLU 71 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 3h3iA1 GLU 71 HG2 -0.09 0.14 0.05 -0.04 2.34 2.39 3h3iA1 GLU 71 HG3 -0.05 0.02 0.06 -0.04 2.34 2.33 3h3iA1 THR 72 H -0.04 -0.07 0.02 -0.55 8.28 7.65 3h3iA1 THR 72 HA -0.00 0.35 0.80 -0.75 4.39 4.78 3h3iA1 THR 72 HB -0.02 0.03 0.16 -0.04 4.32 4.45 3h3iA1 THR 72 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 3h3iA1 GLU 73 H -0.06 0.13 -0.26 -0.55 8.60 7.86 3h3iA1 GLU 73 HA -0.08 0.29 0.50 -0.75 4.29 4.23 3h3iA1 GLU 73 HB2 -0.20 0.10 0.02 -0.04 2.09 1.96 3h3iA1 GLU 73 HB3 -0.11 0.03 -0.15 -0.04 1.99 1.71 3h3iA1 GLU 73 HG2 -0.11 -0.16 -0.08 -0.04 2.34 1.96 3h3iA1 GLU 73 HG3 -0.19 0.00 -0.01 -0.04 2.34 2.10 3h3iA1 TRP 75 HA -0.21 -0.09 0.31 -0.75 4.62 3.88 3h3iA1 TRP 75 HB2 -0.97 0.04 0.01 -0.04 3.23 2.26 3h3iA1 TRP 75 HB3 -0.57 -0.03 -0.16 -0.04 3.23 2.43 3h3iA1 TRP 75 HD1 0.04 0.28 -0.26 -0.04 7.22 7.24 3h3iA1 TRP 75 HE1 0.05 -0.16 0.02 -0.04 10.20 10.06 3h3iA1 TRP 75 HE3 -0.08 0.06 -0.30 -0.04 7.59 7.23 3h3iA1 TRP 75 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.37 3h3iA1 TRP 75 HZ3 0.01 0.03 -0.20 -0.04 7.13 6.93 3h3iA1 TRP 75 HH2 0.02 0.03 -0.04 -0.04 7.19 7.15 3h3iA1 LEU 76 H 0.04 0.60 0.32 -0.55 8.37 8.79 3h3iA1 LEU 76 HA -0.18 0.27 0.94 -0.75 4.35 4.63 3h3iA1 LEU 76 HB2 -0.27 0.03 -0.08 -0.04 1.64 1.28 3h3iA1 LEU 76 HB3 -0.11 -0.09 0.06 -0.04 1.64 1.46 3h3iA1 LEU 76 HG -0.27 0.12 -0.08 -0.04 1.64 1.37 3h3iA1 LEU 76 HD13 -0.72 -0.01 -0.16 -0.04 0.93 0.00 3h3iA1 LEU 76 HD23 -0.07 -0.03 -0.31 -0.04 0.89 0.43 3h3iA1 ASP 77 H -0.08 0.81 0.26 -0.55 8.40 8.85 3h3iA1 ASP 77 HA -0.10 0.06 1.11 -0.75 4.63 4.94 3h3iA1 ASP 77 HB2 -0.02 -0.03 -0.25 -0.04 2.71 2.36 3h3iA1 ASP 77 HB3 0.10 0.22 0.14 -0.04 2.70 3.11 3h3iA1 ASP 78 H -0.32 0.46 0.31 -0.55 8.40 8.30 3h3iA1 ASP 78 HA -0.04 0.32 0.57 -0.75 4.63 4.72 3h3iA1 ASP 78 HB2 0.12 0.09 0.12 -0.04 2.71 3.00 3h3iA1 ASP 78 HB3 -0.65 0.09 0.10 -0.04 2.70 2.20 3h3iA1 LEU 79 H -0.02 0.08 -0.32 -0.55 8.37 7.57 3h3iA1 LEU 79 HA 0.01 0.02 0.22 -0.75 4.35 3.84 3h3iA1 LEU 79 HB2 -0.01 0.22 -0.08 -0.04 1.64 1.74 3h3iA1 LEU 79 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.69 3h3iA1 LEU 79 HG 0.00 0.25 -0.35 -0.04 1.64 1.49 3h3iA1 LEU 79 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3h3iA1 LEU 79 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.78 3h3iA1 GLY 80 H 0.05 -0.13 -0.40 -0.55 8.43 7.41 3h3iA1 GLY 80 HA2 0.09 -0.20 0.21 -0.51 4.01 3.60 3h3iA1 GLY 80 HA3 0.05 0.18 0.40 -0.51 4.01 4.13 3h3iA1 ASN 81 H 0.09 0.56 -0.32 -0.55 8.53 8.32 3h3iA1 ASN 81 HA 0.09 0.18 0.53 -0.75 4.76 4.82 3h3iA1 ASN 81 HB2 0.11 0.18 0.08 -0.04 2.88 3.21 3h3iA1 ASN 81 HB3 0.13 -0.04 0.12 -0.04 2.79 2.95 3h3iA1 ASN 81 HD21 -0.02 -0.09 0.05 -0.04 7.03 6.93 3h3iA1 ASN 81 HD22 0.00 0.48 0.08 -0.04 7.74 8.26 3h3iA1 PHE 82 H 0.28 -0.23 -0.25 -0.55 8.34 7.58 3h3iA1 PHE 82 HA 0.13 0.33 0.88 -0.75 4.62 5.20 3h3iA1 PHE 82 HB2 0.16 0.13 -0.14 -0.04 3.15 3.26 3h3iA1 PHE 82 HB3 0.32 -0.21 0.10 -0.04 3.06 3.24 3h3iA1 PHE 82 HD2 0.23 -0.01 -0.02 -0.04 7.28 7.43 3h3iA1 PHE 82 HE2 -0.17 -0.02 -0.07 -0.04 7.38 7.07 3h3iA1 PHE 82 HZ -0.50 -0.00 -0.10 -0.04 7.32 6.68 3h3iA1 TRP 83 H 0.68 0.08 0.05 -0.55 7.97 8.23 3h3iA1 TRP 83 HA -0.36 0.27 0.51 -0.75 4.62 4.29 3h3iA1 TRP 83 HB2 -0.63 0.02 -0.03 -0.04 3.23 2.55 3h3iA1 TRP 83 HB3 -0.22 -0.06 -0.15 -0.04 3.23 2.77 3h3iA1 TRP 83 HD1 -0.07 0.02 -0.17 -0.04 7.22 6.96 3h3iA1 TRP 83 HE1 0.00 -0.04 -0.11 -0.04 10.20 10.01 3h3iA1 TRP 83 HE3 -0.96 0.01 -0.12 -0.04 7.59 6.48 3h3iA1 TRP 83 HZ2 0.03 0.01 -0.29 -0.04 7.44 7.15 3h3iA1 TRP 83 HZ3 -0.03 0.02 -0.06 -0.04 7.13 7.02 3h3iA1 TRP 83 HH2 0.15 -0.09 0.02 -0.04 7.19 7.23 3h3iA1 GLU 84 H 0.36 -0.14 -0.28 -0.55 8.60 7.99 3h3iA1 GLU 84 HA 0.22 0.00 0.25 -0.75 4.29 4.00 3h3iA1 GLU 84 HB2 0.19 -0.02 0.04 -0.04 2.09 2.26 3h3iA1 GLU 84 HB3 0.10 0.00 -0.03 -0.04 1.99 2.01 3h3iA1 GLU 84 HG2 -0.04 0.07 -0.54 -0.04 2.34 1.80 3h3iA1 GLU 84 HG3 0.10 -0.01 0.12 -0.04 2.34 2.52 3h3iA1 TYR 85 H 0.26 0.08 0.10 -0.55 8.29 8.17 3h3iA1 TYR 85 HA 0.18 0.15 0.81 -0.75 4.56 4.95 3h3iA1 TYR 85 HB2 0.22 0.05 -0.07 -0.04 3.06 3.22 3h3iA1 TYR 85 HB3 0.35 0.11 -0.32 -0.04 2.98 3.08 3h3iA1 TYR 85 HD2 0.29 -0.10 -0.21 -0.04 7.15 7.09 3h3iA1 TYR 85 HE2 0.36 0.00 -0.12 -0.04 6.85 7.06 3h3iA1 LYS 86 H 0.23 0.16 0.21 -0.55 8.42 8.46 3h3iA1 LYS 86 HA 0.08 0.47 0.91 -0.75 4.32 5.02 3h3iA1 LYS 86 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.80 3h3iA1 LYS 86 HB3 0.09 -0.14 0.08 -0.04 1.79 1.77 3h3iA1 LYS 86 HG2 0.05 -0.02 -0.19 -0.04 1.46 1.26 3h3iA1 LYS 86 HG3 0.03 0.12 -0.05 -0.04 1.46 1.52 3h3iA1 LYS 86 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.52 3h3iA1 LYS 86 HD3 -0.07 -0.04 -0.10 -0.04 1.68 1.42 3h3iA1 LYS 86 HE2 -0.29 0.02 -0.08 -0.04 2.99 2.59 3h3iA1 LYS 86 HE3 -0.69 -0.03 -0.10 -0.04 2.99 2.14 3h3iA1 LEU 87 H 0.22 0.65 0.34 -0.55 8.37 9.04 3h3iA1 LEU 87 HA 0.30 0.11 0.70 -0.75 4.35 4.71 3h3iA1 LEU 87 HB2 0.03 0.09 0.11 -0.04 1.64 1.82 3h3iA1 LEU 87 HB3 0.15 -0.01 -0.13 -0.04 1.64 1.61 3h3iA1 LEU 87 HG 0.02 0.03 -0.38 -0.04 1.64 1.27 3h3iA1 LEU 87 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 3h3iA1 LEU 87 HD23 0.25 -0.01 -0.18 -0.04 0.89 0.91 3h3iA1 LYS 88 H -0.31 0.14 0.17 -0.55 8.42 7.87 3h3iA1 LYS 88 HA -0.64 0.17 0.72 -0.75 4.32 3.82 3h3iA1 LYS 88 HB2 -0.43 -0.03 0.13 -0.04 1.87 1.50 3h3iA1 LYS 88 HB3 -0.46 0.03 -0.03 -0.04 1.79 1.30 3h3iA1 LYS 88 HG2 -1.62 0.09 -0.03 -0.04 1.46 -0.13 3h3iA1 LYS 88 HG3 -1.95 -0.03 0.00 -0.04 1.46 -0.57 3h3iA1 LYS 88 HD2 -0.40 0.00 0.01 -0.04 1.69 1.26 3h3iA1 LYS 88 HD3 -0.42 -0.01 -0.02 -0.04 1.68 1.19 3h3iA1 LYS 88 HE2 -0.52 -0.01 -0.02 -0.04 2.99 2.40 3h3iA1 LYS 88 HE3 -0.39 0.02 -0.01 -0.04 2.99 2.57 3h3iA1 VAL 89 H -0.25 0.29 0.20 -0.55 8.24 7.93 3h3iA1 VAL 89 HA -0.10 0.11 0.78 -0.75 4.13 4.17 3h3iA1 VAL 89 HB 0.04 0.04 -0.09 -0.04 2.12 2.07 3h3iA1 VAL 89 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.56 3h3iA1 VAL 89 HG23 -0.20 0.01 -0.15 -0.04 0.95 0.58 3h3iA1 ASN 90 H -0.05 0.48 0.36 -0.55 8.53 8.77 3h3iA1 ASN 90 HA -0.06 0.12 0.72 -0.75 4.76 4.79 3h3iA1 ASN 90 HB2 -0.03 0.00 0.11 -0.04 2.88 2.92 3h3iA1 ASN 90 HB3 -0.03 0.03 0.08 -0.04 2.79 2.83 3h3iA1 ASN 90 HD21 -0.05 -0.10 0.00 -0.04 7.03 6.83 3h3iA1 ASN 90 HD22 -0.05 0.03 -0.17 -0.04 7.74 7.51 3h3iA1 VAL 91 H -0.01 0.83 0.31 -0.55 8.24 8.82 3h3iA1 VAL 91 HA 0.09 0.23 1.00 -0.75 4.13 4.70 3h3iA1 VAL 91 HB 0.02 -0.08 -0.29 -0.04 2.12 1.73 3h3iA1 VAL 91 HG13 0.14 -0.00 -0.32 -0.04 0.97 0.74 3h3iA1 VAL 91 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 3h3iA1 ASN 92 H 0.08 0.73 0.17 -0.55 8.53 8.96 3h3iA1 ASN 92 HA 0.05 0.12 0.85 -0.75 4.76 5.03 3h3iA1 ASN 92 HB2 0.01 0.05 -0.01 -0.04 2.88 2.90 3h3iA1 ASN 92 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 3h3iA1 ASN 92 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3h3iA1 ASN 92 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 3h3iA1 TYR 93 H 0.17 0.24 0.07 -0.55 8.29 8.22 3h3iA1 TYR 93 HA 0.03 0.14 0.25 -0.75 4.56 4.22 3h3iA1 TYR 93 HB2 0.01 0.15 0.13 -0.04 3.06 3.32 3h3iA1 TYR 93 HB3 0.01 -0.06 0.11 -0.04 2.98 3.00 3h3iA1 TYR 93 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 3h3iA1 TYR 93 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 3h3iA1 ALA 94 H 0.08 0.04 -0.03 -0.55 8.40 7.95 3h3iA1 ALA 94 HA -0.07 0.12 0.45 -0.75 4.34 4.09 3h3iA1 ALA 94 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 3h3iA1 ALA 95 H -0.01 -0.02 -0.21 -0.55 8.40 7.61 3h3iA1 ALA 95 HA -0.03 0.08 0.41 -0.75 4.34 4.05 3h3iA1 ALA 95 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 3h3iA1 ARG 96 H -0.05 0.20 -0.38 -0.55 8.46 7.67 3h3iA1 ARG 96 HA -0.03 0.02 0.29 -0.75 4.34 3.87 3h3iA1 ARG 96 HB2 -0.05 0.13 0.03 -0.04 1.90 1.97 3h3iA1 ARG 96 HB3 -0.00 0.04 0.38 -0.04 1.80 2.18 3h3iA1 ARG 96 HG2 -0.21 -0.06 0.08 -0.04 1.67 1.43 3h3iA1 ARG 96 HG3 -0.25 0.20 -0.02 -0.04 1.67 1.56 3h3iA1 ARG 96 HD2 -0.09 -0.03 0.04 -0.04 3.22 3.10 3h3iA1 ARG 96 HD3 -0.03 0.07 0.08 -0.04 3.22 3.30 3h3iA1 THR 97 H 0.03 0.21 0.03 -0.55 8.28 8.00 3h3iA1 THR 97 HA -0.02 0.36 0.87 -0.75 4.39 4.85 3h3iA1 THR 97 HB -0.10 0.06 0.09 -0.04 4.32 4.33 3h3iA1 THR 97 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 3h3iA1 PHE 98 H -0.37 0.50 0.21 -0.55 8.34 8.13 3h3iA1 PHE 98 HA -0.06 0.18 0.67 -0.75 4.62 4.66 3h3iA1 PHE 98 HB2 -0.10 0.06 -0.04 -0.04 3.15 3.03 3h3iA1 PHE 98 HB3 -0.05 0.06 -0.20 -0.04 3.06 2.82 3h3iA1 PHE 98 HD2 -0.13 0.00 -0.42 -0.04 7.28 6.70 3h3iA1 PHE 98 HE2 -0.34 0.01 -0.23 -0.04 7.38 6.77 3h3iA1 PHE 98 HZ -0.10 0.03 -0.18 -0.04 7.32 7.03 3h3iA1 SER 99 H 0.05 0.70 0.30 -0.55 8.46 8.97 3h3iA1 SER 99 HA -0.07 0.02 0.33 -0.75 4.49 4.01 3h3iA1 SER 99 HB2 -0.11 0.17 0.30 -0.04 3.95 4.27 3h3iA1 SER 99 HB3 -0.15 -0.05 0.04 -0.04 3.93 3.73 3h3iA1 THR 100 H -0.10 0.58 0.39 -0.55 8.28 8.59 3h3iA1 THR 100 HA -0.07 0.09 1.04 -0.75 4.39 4.69 3h3iA1 THR 100 HB -0.08 0.04 0.13 -0.04 4.32 4.36 3h3iA1 THR 100 HG23 -0.07 0.01 0.02 -0.04 1.22 1.15 3h3iA1 THR 101 H -0.06 0.17 0.09 -0.55 8.28 7.93 3h3iA1 THR 101 HA -0.06 0.11 0.80 -0.75 4.39 4.49 3h3iA1 THR 101 HB -0.04 -0.00 0.21 -0.04 4.32 4.45 3h3iA1 THR 101 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 3h3iA1 GLY 102 H -0.10 0.24 0.00 -0.55 8.43 8.02 3h3iA1 GLY 102 HA2 -0.11 0.02 0.27 -0.51 4.01 3.67 3h3iA1 GLY 102 HA3 -0.01 0.09 0.47 -0.51 4.01 4.06 3h3iA1 PHE 103 H 0.22 0.11 0.11 -0.55 8.34 8.23 3h3iA1 PHE 103 HA -0.06 0.18 0.43 -0.75 4.62 4.42 3h3iA1 PHE 103 HB2 -0.02 0.00 0.09 -0.04 3.15 3.18 3h3iA1 PHE 103 HB3 -0.03 -0.05 -0.17 -0.04 3.06 2.78 3h3iA1 PHE 103 HD2 -0.05 -0.04 -0.22 -0.04 7.28 6.93 3h3iA1 PHE 103 HE2 -0.08 -0.01 -0.31 -0.04 7.38 6.94 3h3iA1 PHE 103 HZ -0.07 0.06 -0.16 -0.04 7.32 7.11 3h3iA1 VAL 104 H 0.03 0.88 0.43 -0.55 8.24 9.03 3h3iA1 VAL 104 HA 0.04 0.15 0.88 -0.75 4.13 4.44 3h3iA1 VAL 104 HB -0.02 0.06 0.16 -0.04 2.12 2.27 3h3iA1 VAL 104 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 3h3iA1 VAL 104 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 3h3iA1 ASP 105 H 0.03 0.12 0.20 -0.55 8.40 8.19 3h3iA1 ASP 105 HA 0.05 0.07 0.58 -0.75 4.63 4.57 3h3iA1 ASP 105 HB2 0.04 -0.06 0.16 -0.04 2.71 2.81 3h3iA1 ASP 105 HB3 0.05 0.17 -0.01 -0.04 2.70 2.87 3h3iA1 ASN 106 H 0.03 0.79 0.56 -0.55 8.53 9.36 3h3iA1 ASN 106 HA 0.12 0.04 0.69 -0.75 4.76 4.86 3h3iA1 ASN 106 HB2 0.03 -0.08 -0.04 -0.04 2.88 2.75 3h3iA1 ASN 106 HB3 -0.13 0.20 0.27 -0.04 2.79 3.09 3h3iA1 ASN 106 HD21 0.04 0.40 0.22 -0.04 7.03 7.65 3h3iA1 ASN 106 HD22 -0.54 0.03 -0.05 -0.04 7.74 7.14 3h3iA1 VAL 107 H 0.17 0.58 0.43 -0.55 8.24 8.87 3h3iA1 VAL 107 HA 0.10 0.17 0.77 -0.75 4.13 4.42 3h3iA1 VAL 107 HB 0.21 0.03 0.09 -0.04 2.12 2.42 3h3iA1 VAL 107 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 3h3iA1 VAL 107 HG23 0.33 0.01 -0.03 -0.04 0.95 1.22 3h3iA1 THR 108 H 0.12 -0.09 0.11 -0.55 8.28 7.87 3h3iA1 THR 108 HA 0.09 0.10 0.41 -0.75 4.39 4.24 3h3iA1 THR 108 HB 0.21 0.05 -0.03 -0.04 4.32 4.51 3h3iA1 THR 108 HG23 0.21 -0.02 -0.22 -0.04 1.22 1.15 3h3iA1 TYR 109 H -0.01 0.15 -0.07 -0.55 8.29 7.81 3h3iA1 TYR 109 HA 0.06 0.15 0.37 -0.75 4.56 4.39 3h3iA1 TYR 109 HB2 0.05 -0.04 0.10 -0.04 3.06 3.13 3h3iA1 TYR 109 HB3 0.05 0.08 -0.12 -0.04 2.98 2.95 3h3iA1 TYR 109 HD2 0.09 0.02 -0.16 -0.04 7.15 7.05 3h3iA1 TYR 109 HE2 0.15 0.12 -0.05 -0.04 6.85 7.03 3h3iA1 GLU 110 H 0.22 0.13 0.07 -0.55 8.60 8.47 3h3iA1 GLU 110 HA 0.02 0.12 0.47 -0.75 4.29 4.14 3h3iA1 GLU 110 HB2 0.08 0.01 0.13 -0.04 2.09 2.27 3h3iA1 GLU 110 HB3 0.13 -0.01 0.20 -0.04 1.99 2.27 3h3iA1 GLU 110 HG2 0.06 -0.02 -0.14 -0.04 2.34 2.21 3h3iA1 GLU 110 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 3h3iA1 SER 111 H -0.09 0.48 0.51 -0.55 8.46 8.81 3h3iA1 SER 111 HA 0.04 0.07 0.40 -0.75 4.49 4.24 3h3iA1 SER 111 HB2 0.10 -0.13 0.14 -0.04 3.95 4.02 3h3iA1 SER 111 HB3 -0.05 0.16 -0.12 -0.04 3.93 3.88 3h3iA1 LYS 112 H 0.06 0.12 0.20 -0.55 8.42 8.25 3h3iA1 LYS 112 HA 0.08 0.29 1.03 -0.75 4.32 4.97 3h3iA1 LYS 112 HB2 0.04 -0.07 0.00 -0.04 1.87 1.80 3h3iA1 LYS 112 HB3 0.17 0.03 -0.21 -0.04 1.79 1.74 3h3iA1 LYS 112 HG2 0.05 0.02 -0.30 -0.04 1.46 1.20 3h3iA1 LYS 112 HG3 0.03 -0.07 -0.28 -0.04 1.46 1.10 3h3iA1 VAL 113 H 0.11 0.89 0.37 -0.55 8.24 9.07 3h3iA1 VAL 113 HA 0.03 0.21 1.03 -0.75 4.13 4.64 3h3iA1 VAL 113 HB 0.06 0.04 -0.02 -0.04 2.12 2.16 3h3iA1 VAL 113 HG13 -0.21 0.00 -0.21 -0.04 0.97 0.52 3h3iA1 VAL 113 HG23 0.17 -0.03 -0.27 -0.04 0.95 0.78 3h3iA1 LYS 114 H -0.38 0.69 0.33 -0.55 8.42 8.50 3h3iA1 LYS 114 HA -0.36 0.27 1.00 -0.75 4.32 4.47 3h3iA1 LYS 114 HB2 -1.75 -0.06 -0.28 -0.04 1.87 -0.27 3h3iA1 LYS 114 HB3 -1.21 -0.02 0.06 -0.04 1.79 0.59 3h3iA1 LYS 114 HG2 -0.41 -0.01 -0.41 -0.04 1.46 0.59 3h3iA1 LYS 114 HG3 -0.42 0.10 -0.17 -0.04 1.46 0.92 3h3iA1 LYS 114 HD2 -0.63 -0.09 -0.15 -0.04 1.69 0.78 3h3iA1 LYS 114 HD3 -0.60 0.01 -0.11 -0.04 1.68 0.93 3h3iA1 ILE 115 H -0.18 0.19 0.18 -0.55 8.25 7.89 3h3iA1 ILE 115 HA -0.09 0.22 0.93 -0.75 4.18 4.48 3h3iA1 ILE 115 HB -0.06 -0.10 0.06 -0.04 1.89 1.74 3h3iA1 ILE 115 HG12 -0.06 -0.08 -0.25 -0.04 1.49 1.06 3h3iA1 ILE 115 HG13 -0.05 0.04 -0.16 -0.04 1.21 1.00 3h3iA1 ILE 115 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.71 3h3iA1 ILE 115 HD13 0.04 0.03 -0.13 -0.04 0.88 0.79 3h3iA1 THR 116 H -0.07 0.34 0.26 -0.55 8.28 8.26 3h3iA1 THR 116 HA -0.14 0.10 1.05 -0.75 4.39 4.64 3h3iA1 THR 116 HB -0.13 0.07 0.04 -0.04 4.32 4.27 3h3iA1 THR 116 HG23 -0.12 0.01 -0.00 -0.04 1.22 1.07 3h3iA1 ASP 117 H -0.16 0.11 0.20 -0.55 8.40 8.00 3h3iA1 ASP 117 HA -0.18 0.03 0.38 -0.75 4.63 4.11 3h3iA1 ASP 117 HB2 -0.12 0.12 -0.08 -0.04 2.71 2.58 3h3iA1 ASP 117 HB3 -0.12 0.03 0.14 -0.04 2.70 2.71 3h3iA1 GLY 118 H -0.53 0.41 0.14 -0.55 8.43 7.90 3h3iA1 GLY 118 HA2 -0.72 0.31 0.85 -0.51 4.01 3.94 3h3iA1 GLY 118 HA3 -2.66 -0.04 0.35 -0.51 4.01 1.15 3h3iA1 LYS 119 H -0.19 0.56 0.38 -0.55 8.42 8.61 3h3iA1 LYS 119 HA -0.03 0.27 0.86 -0.75 4.32 4.66 3h3iA1 VAL 120 H 0.09 0.72 0.28 -0.55 8.24 8.78 3h3iA1 VAL 120 HA 0.03 0.35 1.14 -0.75 4.13 4.90 3h3iA1 VAL 120 HB 0.11 -0.02 0.14 -0.04 2.12 2.31 3h3iA1 VAL 120 HG13 0.24 0.04 -0.13 -0.04 0.97 1.08 3h3iA1 VAL 120 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.77 3h3iA1 LEU 121 H 0.08 0.41 0.23 -0.55 8.37 8.54 3h3iA1 LEU 121 HA 0.04 0.20 0.97 -0.75 4.35 4.81 3h3iA1 LEU 121 HB2 0.06 -0.11 0.11 -0.04 1.64 1.67 3h3iA1 LEU 121 HB3 0.04 0.05 0.03 -0.04 1.64 1.72 3h3iA1 LEU 121 HG 0.02 -0.00 -0.27 -0.04 1.64 1.35 3h3iA1 LEU 121 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3h3iA1 LEU 121 HD23 0.01 0.05 -0.02 -0.04 0.89 0.89 3h3iA1 GLU 122 H 0.05 0.21 0.15 -0.55 8.60 8.46 3h3iA1 GLU 122 HA 0.11 0.02 0.54 -0.75 4.29 4.20 3h3iA1 GLU 122 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 3h3iA1 GLU 122 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 3h3iA1 GLU 122 HG2 0.05 0.02 -0.18 -0.04 2.34 2.19 3h3iA1 GLU 122 HG3 0.07 -0.00 0.04 -0.04 2.34 2.40 3h3iA1 LYS 123 H 0.11 0.06 0.10 -0.55 8.42 8.14 3h3iA1 LYS 123 HA 0.09 -0.09 -0.23 -0.75 4.32 3.34 3h3iA1 LYS 123 HB2 0.05 0.15 -0.25 -0.04 1.87 1.78 3h3iA1 LYS 123 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 3h3iA1 LYS 123 HG2 0.06 -0.11 -0.14 -0.04 1.46 1.23 3h3iA1 LYS 123 HG3 0.05 0.02 -0.11 -0.04 1.46 1.38 3h3iA1 LYS 123 HD2 0.05 0.07 -0.13 -0.04 1.69 1.64 3h3iA1 LYS 123 HD3 0.07 -0.11 -0.26 -0.04 1.68 1.33 3h3iA1 LYS 123 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 3h3iA1 LYS 123 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3h3iA1 ALA 124 H 0.10 0.06 -0.38 -0.55 8.40 7.63 3h3iA1 ALA 124 HA 0.05 0.11 0.43 -0.75 4.34 4.19 3h3iA1 ALA 124 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.39 3h3iA1 ALA 125 H 0.13 0.31 0.02 -0.55 8.40 8.31 3h3iA1 ALA 125 HA 0.08 0.12 0.64 -0.75 4.34 4.42 3h3iA1 ALA 125 HB3 0.20 0.01 -0.05 -0.04 1.41 1.53 3h3iA1 THR 126 H -0.01 0.22 0.10 -0.55 8.28 8.04 3h3iA1 THR 126 HA -0.04 0.11 0.81 -0.75 4.39 4.52 3h3iA1 THR 126 HB -0.04 -0.02 0.07 -0.04 4.32 4.29 3h3iA1 THR 126 HG23 -0.04 0.07 -0.08 -0.04 1.22 1.13 3h3iA1 THR 127 H -0.15 0.13 0.05 -0.55 8.28 7.76 3h3iA1 THR 127 HA -0.98 0.17 0.44 -0.75 4.39 3.27 3h3iA1 THR 127 HB -0.19 0.04 0.13 -0.04 4.32 4.26 3h3iA1 THR 127 HG23 -0.07 0.03 -0.06 -0.04 1.22 1.09 3h3iA1 PRO 128 HA -0.09 0.11 0.45 -0.51 4.44 4.40 3h3iA1 PRO 128 HB2 -0.19 0.16 0.04 -0.04 2.28 2.25 3h3iA1 PRO 128 HB3 -0.16 0.03 0.11 -0.04 2.02 1.96 3h3iA1 PRO 128 HG2 -0.46 0.12 0.08 -0.04 2.03 1.72 3h3iA1 PRO 128 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 3h3iA1 PRO 128 HD2 -0.18 0.04 0.25 -0.04 3.68 3.74 3h3iA1 PRO 128 HD3 -0.52 0.16 0.21 -0.04 3.65 3.46 3h3iA1 SER 129 H -0.07 0.04 -0.34 -0.55 8.46 7.54 3h3iA1 SER 129 HA -0.04 0.17 0.55 -0.75 4.49 4.41 3h3iA1 SER 129 HB2 0.04 -0.03 -0.07 -0.04 3.95 3.84 3h3iA1 SER 129 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 3h3iA1 GLY 130 H -0.06 0.44 -0.66 -0.55 8.43 7.60 3h3iA1 GLY 130 HA2 -0.03 0.10 0.11 -0.51 4.01 3.67 3h3iA1 GLY 130 HA3 -0.02 0.12 0.23 -0.51 4.01 3.83 3h3iA1 PRO 132 HA 0.02 0.17 0.38 -0.51 4.44 4.51 3h3iA1 PRO 132 HB2 0.05 -0.05 0.00 -0.04 2.28 2.24 3h3iA1 PRO 132 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 3h3iA1 PRO 132 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 3h3iA1 PRO 132 HG3 0.03 -0.01 0.10 -0.04 2.03 2.10 3h3iA1 PRO 132 HD2 0.03 -0.04 0.06 -0.04 3.68 3.69 3h3iA1 PRO 132 HD3 0.02 0.04 0.58 -0.04 3.65 4.25 3h3iA1 ALA 133 H 0.07 0.68 0.05 -0.55 8.40 8.65 3h3iA1 ALA 133 HA 0.11 0.11 0.66 -0.75 4.34 4.46 3h3iA1 ALA 133 HB3 0.20 0.01 -0.02 -0.04 1.41 1.56 3h3iA1 ASP 134 H 0.16 0.20 0.23 -0.55 8.40 8.44 3h3iA1 ASP 134 HA 0.19 -0.05 0.78 -0.75 4.63 4.80 3h3iA1 ASP 134 HB2 0.31 -0.02 0.15 -0.04 2.71 3.10 3h3iA1 ASP 134 HB3 0.40 0.20 0.04 -0.04 2.70 3.30 3h3iA1 SER 135 H 0.20 0.61 0.49 -0.55 8.46 9.21 3h3iA1 SER 135 HA 0.32 0.28 1.23 -0.75 4.49 5.56 3h3iA1 SER 135 HB2 0.13 0.13 0.17 -0.04 3.95 4.33 3h3iA1 SER 135 HB3 0.15 -0.13 0.07 -0.04 3.93 3.99 3h3iA1 ILE 136 H 0.01 0.57 0.31 -0.55 8.25 8.60 3h3iA1 ILE 136 HA -0.18 0.37 0.97 -0.75 4.18 4.58 3h3iA1 ILE 136 HB -1.87 0.03 -0.19 -0.04 1.89 -0.18 3h3iA1 ILE 136 HG12 -0.02 -0.01 -0.24 -0.04 1.49 1.18 3h3iA1 ILE 136 HG13 -0.23 0.06 -0.07 -0.04 1.21 0.93 3h3iA1 ILE 136 HG23 -0.53 -0.02 -0.27 -0.04 0.93 0.07 3h3iA1 ILE 136 HD13 -0.86 -0.01 -0.22 -0.04 0.88 -0.26 3h3iA1 VAL 137 H 0.02 0.49 0.35 -0.55 8.24 8.55 3h3iA1 VAL 137 HA -0.06 0.33 0.91 -0.75 4.13 4.55 3h3iA1 VAL 137 HB -0.04 -0.01 0.11 -0.04 2.12 2.15 3h3iA1 VAL 137 HG13 -0.05 -0.00 0.03 -0.04 0.97 0.90 3h3iA1 VAL 137 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.73 3h3iA1 TYR 138 H -0.22 0.63 0.27 -0.55 8.29 8.42 3h3iA1 TYR 138 HA -0.19 0.33 0.16 -0.75 4.56 4.11 3h3iA1 TYR 138 HB2 -0.14 -0.02 0.05 -0.04 3.06 2.91 3h3iA1 TYR 138 HB3 -0.16 0.07 0.05 -0.04 2.98 2.89 3h3iA1 TYR 138 HD2 0.06 0.03 -0.27 -0.04 7.15 6.93 3h3iA1 TYR 138 HE2 0.07 -0.01 -0.22 -0.04 6.85 6.65 3h3iA1 VAL 140 HA -0.17 0.10 0.52 -0.75 4.13 3.83 3h3iA1 VAL 140 HB 0.19 -0.06 -0.08 -0.04 2.12 2.13 3h3iA1 VAL 140 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 3h3iA1 VAL 140 HG23 -0.89 -0.03 -0.19 -0.04 0.95 -0.21 3h3iA1 GLN 141 H -0.46 0.47 0.38 -0.55 8.47 8.31 3h3iA1 GLN 141 HA -0.23 0.28 0.86 -0.75 4.36 4.52 3h3iA1 GLN 141 HB2 -0.17 -0.12 0.03 -0.04 2.15 1.85 3h3iA1 GLN 141 HB3 0.08 0.03 0.02 -0.04 2.02 2.11 3h3iA1 GLN 141 HG2 -0.08 0.14 -0.03 -0.04 2.40 2.39 3h3iA1 GLN 141 HG3 -0.18 -0.03 -0.30 -0.04 2.39 1.84 3h3iA1 GLN 141 HE21 -0.09 -0.03 -0.07 -0.04 6.97 6.74 3h3iA1 GLN 141 HE22 -0.15 0.02 -0.09 -0.04 7.69 7.43 3h3iA1 PHE 142 H -0.04 0.29 0.17 -0.55 8.34 8.21 3h3iA1 PHE 142 HA -0.08 0.24 1.08 -0.75 4.62 5.11 3h3iA1 PHE 142 HB2 -0.74 -0.05 0.10 -0.04 3.15 2.41 3h3iA1 PHE 142 HB3 -0.45 0.01 0.02 -0.04 3.06 2.61 3h3iA1 PHE 142 HD2 -0.91 0.02 -0.07 -0.04 7.28 6.28 3h3iA1 PHE 142 HE2 -1.25 0.01 -0.16 -0.04 7.38 5.94 3h3iA1 PHE 142 HZ -0.42 0.00 -0.15 -0.04 7.32 6.72 3h3iA1 ASP 143 H 0.13 0.60 0.25 -0.55 8.40 8.83 3h3iA1 ASP 143 HA -0.20 0.11 0.27 -0.75 4.63 4.06 3h3iA1 ASP 143 HB2 -0.26 0.05 0.11 -0.04 2.71 2.56 3h3iA1 ASP 143 HB3 -0.43 -0.01 0.05 -0.04 2.70 2.27 3h3iA1 ASP 144 H 0.26 0.03 -0.38 -0.55 8.40 7.76 3h3iA1 ASP 144 HA 0.16 0.24 0.84 -0.75 4.63 5.12 3h3iA1 ASP 144 HB2 0.23 0.02 0.18 -0.04 2.71 3.10 3h3iA1 ASP 144 HB3 0.21 0.02 0.05 -0.04 2.70 2.93 3h3iA1 ASP 145 H 0.28 0.61 -0.17 -0.55 8.40 8.56 3h3iA1 ASP 145 HA 0.61 0.12 0.79 -0.75 4.63 5.40 3h3iA1 ASP 145 HB2 0.26 0.01 0.14 -0.04 2.71 3.08 3h3iA1 ASP 145 HB3 0.26 0.12 0.29 -0.04 2.70 3.34 3h3iA1 GLU 146 H 0.21 0.26 0.07 -0.55 8.60 8.59 3h3iA1 GLU 146 HA 0.10 0.15 0.39 -0.75 4.29 4.18 3h3iA1 GLU 146 HB2 0.09 -0.01 0.10 -0.04 2.09 2.23 3h3iA1 GLU 146 HB3 0.07 0.02 0.09 -0.04 1.99 2.13 3h3iA1 GLU 146 HG2 0.06 0.02 0.01 -0.04 2.34 2.40 3h3iA1 GLU 146 HG3 0.10 0.05 -0.04 -0.04 2.34 2.40 3h3iA1 ASP 147 H 0.22 -0.01 -0.40 -0.55 8.40 7.66 3h3iA1 ASP 147 HA 0.09 0.21 0.67 -0.75 4.63 4.85 3h3iA1 ASP 147 HB2 0.21 -0.06 -0.02 -0.04 2.71 2.81 3h3iA1 ASP 147 HB3 0.12 0.04 0.10 -0.04 2.70 2.92 3h3iA1 GLY 148 H 0.15 0.40 -0.33 -0.55 8.43 8.11 3h3iA1 GLY 148 HA2 0.10 0.07 0.29 -0.51 4.01 3.95 3h3iA1 GLY 148 HA3 0.06 0.03 0.26 -0.51 4.01 3.85 3h3iA1 LEU 149 H 0.12 -0.09 -0.32 -0.55 8.37 7.53 3h3iA1 LEU 149 HA -0.07 0.15 0.55 -0.75 4.35 4.22 3h3iA1 LEU 149 HB2 -0.14 -0.12 -0.00 -0.04 1.64 1.33 3h3iA1 LEU 149 HB3 -0.76 0.06 -0.15 -0.04 1.64 0.75 3h3iA1 LEU 149 HG -0.08 0.15 -0.02 -0.04 1.64 1.64 3h3iA1 LEU 149 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 3h3iA1 LEU 149 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 3h3iA1 THR 150 H -0.11 0.16 0.25 -0.55 8.28 8.03 3h3iA1 THR 150 HA -0.09 0.26 0.86 -0.75 4.39 4.67 3h3iA1 THR 150 HB -0.07 -0.10 0.15 -0.04 4.32 4.27 3h3iA1 THR 150 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.97 3h3iA1 TYR 151 H 0.10 0.80 0.34 -0.55 8.29 8.97 3h3iA1 TYR 151 HA 0.00 0.07 1.01 -0.75 4.56 4.89 3h3iA1 TYR 151 HB2 -0.03 0.03 0.11 -0.04 3.06 3.13 3h3iA1 TYR 151 HB3 -0.09 0.03 0.06 -0.04 2.98 2.93 3h3iA1 TYR 151 HD2 -0.04 0.20 -0.06 -0.04 7.15 7.21 3h3iA1 TYR 151 HE2 0.13 -0.04 -0.06 -0.04 6.85 6.84 3h3iA1 LYS 152 H -0.03 0.44 0.11 -0.55 8.42 8.38 3h3iA1 LYS 152 HA -0.07 0.37 0.96 -0.75 4.32 4.82 3h3iA1 LYS 152 HB2 0.18 0.01 -0.09 -0.04 1.87 1.92 3h3iA1 LYS 152 HB3 -0.11 -0.13 0.07 -0.04 1.79 1.58 3h3iA1 LYS 152 HG2 -0.08 -0.07 -0.20 -0.04 1.46 1.06 3h3iA1 LYS 152 HG3 -0.06 0.13 -0.07 -0.04 1.46 1.41 3h3iA1 LYS 152 HD2 0.08 0.03 -0.06 -0.04 1.69 1.70 3h3iA1 LYS 152 HD3 0.04 -0.06 -0.07 -0.04 1.68 1.55 3h3iA1 LYS 152 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 3h3iA1 LYS 152 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3h3iA1 VAL 153 H -0.43 0.72 0.29 -0.55 8.24 8.27 3h3iA1 VAL 153 HA -0.28 0.23 0.93 -0.75 4.13 4.25 3h3iA1 VAL 153 HB -1.61 -0.03 0.06 -0.04 2.12 0.49 3h3iA1 VAL 153 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.56 3h3iA1 VAL 153 HG23 -0.34 0.01 -0.13 -0.04 0.95 0.45 3h3iA1 SER 154 H -0.14 0.52 0.40 -0.55 8.46 8.69 3h3iA1 SER 154 HA -0.07 0.33 1.05 -0.75 4.49 5.05 3h3iA1 SER 154 HB2 -0.07 0.01 -0.15 -0.04 3.95 3.70 3h3iA1 SER 154 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.83 3h3iA1 GLY 155 H 0.05 0.63 0.41 -0.55 8.43 8.97 3h3iA1 GLY 155 HA2 0.25 0.03 0.62 -0.51 4.01 4.40 3h3iA1 GLY 155 HA3 0.18 0.23 0.57 -0.51 4.01 4.47 3h3iA1 PHE 156 H 0.17 0.51 0.37 -0.55 8.34 8.84 3h3iA1 PHE 156 HA 0.41 0.30 1.06 -0.75 4.62 5.63 3h3iA1 PHE 156 HB2 0.22 0.02 -0.04 -0.04 3.15 3.31 3h3iA1 PHE 156 HB3 0.22 -0.05 -0.18 -0.04 3.06 3.00 3h3iA1 PHE 156 HD2 0.23 0.12 -0.12 -0.04 7.28 7.46 3h3iA1 PHE 156 HE2 0.28 -0.06 -0.01 -0.04 7.38 7.56 3h3iA1 PHE 156 HZ 0.12 0.19 0.08 -0.04 7.32 7.67 3h3iA1 ARG 157 H 0.48 0.43 0.20 -0.55 8.46 9.02 3h3iA1 ARG 157 HA -0.39 0.15 0.61 -0.75 4.34 3.96 3h3iA1 ARG 157 HB2 -0.46 0.03 0.10 -0.04 1.90 1.53 3h3iA1 ARG 157 HB3 0.02 -0.16 0.20 -0.04 1.80 1.83 3h3iA1 ARG 157 HG2 -0.24 0.19 -0.22 -0.04 1.67 1.36 3h3iA1 ARG 157 HG3 -0.71 -0.02 0.12 -0.04 1.67 1.01 3h3iA1 ARG 157 HD2 -0.10 -0.09 0.03 -0.04 3.22 3.02 3h3iA1 ARG 157 HD3 -0.21 0.02 0.04 -0.04 3.22 3.03 3h3iA1 ARG 158 H -0.28 0.72 0.39 -0.55 8.46 8.73 3h3iA1 ARG 158 HA 0.22 -0.01 0.36 -0.75 4.34 4.16 3h3iA1 ARG 158 HB2 -0.23 0.02 -0.09 -0.04 1.90 1.56 3h3iA1 ARG 158 HB3 -0.19 0.02 0.07 -0.04 1.80 1.66 3h3iA1 ARG 158 HG2 -0.00 -0.05 -0.26 -0.04 1.67 1.31 3h3iA1 ARG 158 HG3 0.28 -0.05 -0.04 -0.04 1.67 1.82 3h3iA1 ARG 158 HD2 -0.31 0.04 -0.09 -0.04 3.22 2.82 3h3iA1 ARG 158 HD3 -0.14 0.01 -0.07 -0.04 3.22 2.98 3h3iA1 THR 159 H 0.17 0.09 0.20 -0.55 8.28 8.20 3h3iA1 THR 159 HA -0.18 0.24 0.65 -0.75 4.39 4.35 3h3iA1 THR 159 HB -0.76 0.03 0.09 -0.04 4.32 3.64 3h3iA1 THR 159 HG23 0.09 0.03 0.06 -0.04 1.22 1.36 3h3iA1 GLY 160 H -0.01 0.07 -0.07 -0.55 8.43 7.88 3h3iA1 GLY 160 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 3h3iA1 GLY 160 HA3 -0.12 0.22 0.67 -0.51 4.01 4.27 3h3iA1 PHE 161 H -0.27 0.02 -0.36 -0.55 8.34 7.17 3h3iA1 PHE 161 HA 0.02 0.21 0.58 -0.75 4.62 4.68 3h3iA1 PHE 161 HB2 0.02 -0.09 0.06 -0.04 3.15 3.09 3h3iA1 PHE 161 HB3 -0.00 -0.00 0.02 -0.04 3.06 3.03 3h3iA1 PHE 161 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.17 3h3iA1 PHE 161 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 3h3iA1 PHE 161 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 3h3iA1 PRO 162 HA 0.06 0.09 0.31 -0.51 4.44 4.39 3h3iA1 PRO 162 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 3h3iA1 PRO 162 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 3h3iA1 PRO 162 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3h3iA1 PRO 162 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 3h3iA1 PRO 162 HD2 0.13 0.06 0.24 -0.04 3.68 4.06 3h3iA1 PRO 162 HD3 0.14 0.31 0.28 -0.04 3.65 4.34 3h3iA1 ALA 163 H 0.05 0.08 -0.31 -0.55 8.40 7.67 3h3iA1 ALA 163 HA -0.07 0.12 0.38 -0.75 4.34 4.00 3h3iA1 ALA 163 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 3h3iA1 ASP 164 H 0.03 0.50 -0.43 -0.55 8.40 7.96 3h3iA1 ASP 164 HA -0.22 0.17 0.79 -0.75 4.63 4.61 3h3iA1 ASP 164 HB2 0.14 -0.01 0.08 -0.04 2.71 2.89 3h3iA1 ASP 164 HB3 0.21 -0.01 0.20 -0.04 2.70 3.05 3h3iA1 ASP 165 H -0.19 0.39 -0.22 -0.55 8.40 7.83 3h3iA1 ASP 165 HA -0.52 0.10 0.81 -0.75 4.63 4.26 3h3iA1 ASP 165 HB2 -0.02 0.11 0.06 -0.04 2.71 2.82 3h3iA1 ASP 165 HB3 0.14 0.06 0.02 -0.04 2.70 2.88 3h3iA1 PHE 166 H -0.96 0.16 0.01 -0.55 8.34 7.00 3h3iA1 PHE 166 HA -0.31 0.27 0.72 -0.75 4.62 4.54 3h3iA1 PHE 166 HB2 -0.89 0.05 0.03 -0.04 3.15 2.30 3h3iA1 PHE 166 HB3 -0.26 0.01 0.07 -0.04 3.06 2.84 3h3iA1 PHE 166 HD2 -1.48 -0.02 -0.06 -0.04 7.28 5.67 3h3iA1 PHE 166 HE2 -0.41 0.00 -0.04 -0.04 7.38 6.89 3h3iA1 PHE 166 HZ -0.25 -0.01 -0.04 -0.04 7.32 6.98