============================================================================= 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 -11.106 63.378 34.424 -99.200 -91.000 TRP6 8 1.020 -10.464 61.351 35.427 -99.200 -91.000 TRP 9 1.040 -3.711 66.494 30.012 -99.200 -91.000 TRP6 9 1.020 -3.881 68.213 28.399 -99.200 -91.000 PHE 15 1.000 -18.053 53.284 18.851 -99.200 -91.000 PHE 25 1.000 -15.362 65.726 14.876 -99.200 -91.000 HIS 29 0.900 -3.440 63.160 23.467 -99.200 -91.000 TYR 34 0.840 -16.885 70.799 38.040 -99.200 -91.000 TRP 44 1.040 -21.999 70.348 38.515 -99.200 -91.000 TRP6 44 1.020 -23.581 71.126 36.966 -99.200 -91.000 PHE 51 1.000 -15.664 66.783 20.535 -99.200 -91.000 TRP 52 1.040 -21.580 69.399 20.646 -99.200 -91.000 TRP6 52 1.020 -21.230 68.106 18.715 -99.200 -91.000 TYR 54 0.840 -19.660 67.579 26.409 -99.200 -91.000 TYR 62 0.840 -16.843 56.899 45.354 -99.200 -91.000 PHE 67 1.000 -18.837 59.078 33.836 -99.200 -91.000 PHE 72 1.000 -29.800 62.621 23.260 -99.200 -91.000 TYR 78 0.840 -24.410 74.682 22.742 -99.200 -91.000 TYR 106 0.840 -17.492 61.355 28.640 -99.200 -91.000 PHE 109 1.000 -21.810 66.169 22.113 -99.200 -91.000 TYR 118 0.840 -19.249 62.762 18.333 -99.200 -91.000 PHE 123 1.000 -3.129 61.159 30.944 -99.200 -91.000 PHE 128 1.000 4.170 64.664 38.236 -99.200 -91.000 PHE 133 1.000 -1.056 64.526 25.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3iB1 ALA 29 HA -0.12 -0.04 0.23 -0.75 4.34 3.65 3h3iB1 ALA 29 HB3 -0.06 -0.03 -0.07 -0.04 1.41 1.21 3h3iB1 VAL 30 H -0.08 0.18 0.04 -0.55 8.24 7.83 3h3iB1 VAL 30 HA -0.52 0.09 0.72 -0.75 4.13 3.67 3h3iB1 VAL 30 HB 0.11 -0.02 0.05 -0.04 2.12 2.21 3h3iB1 VAL 30 HG13 -0.04 0.06 -0.08 -0.04 0.97 0.87 3h3iB1 VAL 30 HG23 0.03 0.03 -0.11 -0.04 0.95 0.85 3h3iB1 GLU 31 H -0.17 0.16 -0.61 -0.55 8.60 7.44 3h3iB1 GLU 31 HA 0.03 0.01 0.27 -0.75 4.29 3.85 3h3iB1 LYS 32 H 0.37 0.01 -0.07 -0.55 8.42 8.17 3h3iB1 LYS 32 HA 0.14 0.08 0.14 -0.75 4.32 3.92 3h3iB1 ALA 34 HA 0.17 -0.14 -0.06 -0.75 4.34 3.55 3h3iB1 ALA 34 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.44 3h3iB1 GLY 35 H 0.17 0.55 0.33 -0.55 8.43 8.94 3h3iB1 GLY 35 HA2 -0.25 -0.00 0.27 -0.51 4.01 3.52 3h3iB1 GLY 35 HA3 -0.67 0.12 0.57 -0.51 4.01 3.52 3h3iB1 ASP 36 H -0.58 0.22 0.21 -0.55 8.40 7.70 3h3iB1 ASP 36 HA -0.24 0.17 0.92 -0.75 4.63 4.73 3h3iB1 ASP 36 HB2 -0.30 0.01 0.18 -0.04 2.71 2.57 3h3iB1 ASP 36 HB3 -0.28 0.00 0.04 -0.04 2.70 2.42 3h3iB1 TRP 37 H -0.00 0.28 0.22 -0.55 7.97 7.92 3h3iB1 TRP 37 HA -0.16 0.19 1.15 -0.75 4.62 5.04 3h3iB1 TRP 37 HB2 -0.05 0.00 -0.16 -0.04 3.23 2.98 3h3iB1 TRP 37 HB3 -0.04 0.03 -0.21 -0.04 3.23 2.98 3h3iB1 TRP 37 HD1 -0.03 0.10 -0.16 -0.04 7.22 7.09 3h3iB1 TRP 37 HE1 -0.03 0.01 -0.18 -0.04 10.20 9.96 3h3iB1 TRP 37 HE3 0.04 -0.04 -0.73 -0.04 7.59 6.82 3h3iB1 TRP 37 HZ2 0.02 0.17 -0.23 -0.04 7.44 7.35 3h3iB1 TRP 37 HZ3 0.10 -0.01 -0.50 -0.04 7.13 6.68 3h3iB1 TRP 37 HH2 0.06 0.08 -0.17 -0.04 7.19 7.12 3h3iB1 TRP 38 H -0.06 0.61 0.31 -0.55 7.97 8.28 3h3iB1 TRP 38 HA 0.01 0.26 0.88 -0.75 4.62 5.02 3h3iB1 TRP 38 HB2 -0.87 -0.02 0.19 -0.04 3.23 2.49 3h3iB1 TRP 38 HB3 0.02 -0.00 0.01 -0.04 3.23 3.22 3h3iB1 TRP 38 HD1 -0.13 -0.07 -0.03 -0.04 7.22 6.95 3h3iB1 TRP 38 HE1 0.06 -0.07 -0.06 -0.04 10.20 10.09 3h3iB1 TRP 38 HE3 0.12 0.05 -0.36 -0.04 7.59 7.36 3h3iB1 TRP 38 HZ2 0.10 0.02 0.02 -0.04 7.44 7.53 3h3iB1 TRP 38 HZ3 0.16 0.20 -0.18 -0.04 7.13 7.27 3h3iB1 TRP 38 HH2 0.14 0.14 0.01 -0.04 7.19 7.45 3h3iB1 VAL 39 H 0.21 0.79 0.34 -0.55 8.24 9.03 3h3iB1 VAL 39 HA 0.10 0.25 1.07 -0.75 4.13 4.79 3h3iB1 VAL 39 HB -0.04 0.00 -0.05 -0.04 2.12 1.98 3h3iB1 VAL 39 HG13 0.07 -0.02 -0.48 -0.04 0.97 0.49 3h3iB1 VAL 39 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 3h3iB1 THR 40 H -0.07 0.61 0.46 -0.55 8.28 8.72 3h3iB1 THR 40 HA -0.17 0.30 0.76 -0.75 4.39 4.52 3h3iB1 THR 40 HB -0.21 -0.08 0.08 -0.04 4.32 4.07 3h3iB1 THR 40 HG23 -0.62 0.02 -0.19 -0.04 1.22 0.38 3h3iB1 VAL 41 H -0.16 0.19 0.15 -0.55 8.24 7.87 3h3iB1 VAL 41 HA -0.23 0.32 1.13 -0.75 4.13 4.59 3h3iB1 VAL 41 HB -0.41 -0.07 0.15 -0.04 2.12 1.75 3h3iB1 VAL 41 HG13 -0.53 0.01 -0.14 -0.04 0.97 0.28 3h3iB1 VAL 41 HG23 -0.65 0.00 -0.17 -0.04 0.95 0.09 3h3iB1 ASN 42 H -0.17 0.75 0.35 -0.55 8.53 8.91 3h3iB1 ASN 42 HA -0.17 0.09 0.98 -0.75 4.76 4.91 3h3iB1 ASN 42 HB2 -0.23 0.04 0.14 -0.04 2.88 2.78 3h3iB1 ASN 42 HB3 -0.27 0.10 0.14 -0.04 2.79 2.72 3h3iB1 ASN 42 HD21 -0.11 -0.01 -0.05 -0.04 7.03 6.82 3h3iB1 ASN 42 HD22 -0.18 0.03 -0.08 -0.04 7.74 7.47 3h3iB1 ALA 43 H -0.24 0.55 0.36 -0.55 8.40 8.52 3h3iB1 ALA 43 HA -0.26 0.20 0.86 -0.75 4.34 4.39 3h3iB1 ALA 43 HB3 -0.22 0.01 -0.11 -0.04 1.41 1.05 3h3iB1 PHE 44 H -0.04 0.66 0.25 -0.55 8.34 8.66 3h3iB1 PHE 44 HA -0.08 0.21 0.62 -0.75 4.62 4.61 3h3iB1 PHE 44 HB2 -0.11 0.00 0.19 -0.04 3.15 3.19 3h3iB1 PHE 44 HB3 -0.07 -0.07 -0.14 -0.04 3.06 2.74 3h3iB1 PHE 44 HD2 -0.09 0.09 -0.24 -0.04 7.28 7.00 3h3iB1 PHE 44 HE2 -0.07 0.03 -0.14 -0.04 7.38 7.16 3h3iB1 PHE 44 HZ -0.06 0.02 -0.09 -0.04 7.32 7.14 3h3iB1 ILE 45 H 0.01 0.83 0.28 -0.55 8.25 8.82 3h3iB1 ILE 45 HA 0.02 0.12 0.89 -0.75 4.18 4.46 3h3iB1 ILE 45 HB -0.00 0.05 0.12 -0.04 1.89 2.02 3h3iB1 ILE 45 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 3h3iB1 ILE 45 HG13 -0.05 -0.07 -0.54 -0.04 1.21 0.51 3h3iB1 ILE 45 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 3h3iB1 ILE 45 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 3h3iB1 ASP 46 H 0.03 0.20 0.11 -0.55 8.40 8.19 3h3iB1 ASP 46 HA 0.02 0.04 0.33 -0.75 4.63 4.27 3h3iB1 ASP 46 HB2 0.02 0.17 -0.02 -0.04 2.71 2.84 3h3iB1 ASP 46 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 3h3iB1 GLY 47 H 0.04 0.06 -0.29 -0.55 8.43 7.69 3h3iB1 GLY 47 HA2 0.02 -0.01 0.19 -0.51 4.01 3.71 3h3iB1 GLY 47 HA3 0.02 0.10 0.37 -0.51 4.01 3.98 3h3iB1 LYS 48 H 0.08 0.39 -0.54 -0.55 8.42 7.79 3h3iB1 LYS 48 HA 0.11 0.13 0.88 -0.75 4.32 4.68 3h3iB1 GLU 49 H 0.04 0.15 0.11 -0.55 8.60 8.35 3h3iB1 GLU 49 HA -0.59 0.10 0.48 -0.75 4.29 3.53 3h3iB1 GLU 49 HB2 -0.48 0.00 0.04 -0.04 2.09 1.61 3h3iB1 GLU 49 HB3 -0.15 -0.01 0.14 -0.04 1.99 1.92 3h3iB1 GLU 49 HG2 -0.29 -0.01 -0.33 -0.04 2.34 1.67 3h3iB1 GLU 49 HG3 -0.70 -0.02 -0.13 -0.04 2.34 1.45 3h3iB1 VAL 50 H -0.23 0.90 0.51 -0.55 8.24 8.88 3h3iB1 VAL 50 HA -0.08 0.10 0.81 -0.75 4.13 4.21 3h3iB1 VAL 50 HB -0.10 -0.03 0.20 -0.04 2.12 2.15 3h3iB1 VAL 50 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 3h3iB1 VAL 50 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 3h3iB1 GLU 51 H -0.07 0.16 0.14 -0.55 8.60 8.28 3h3iB1 GLU 51 HA -0.11 0.02 0.54 -0.75 4.29 3.99 3h3iB1 GLU 51 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 3h3iB1 GLU 51 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 3h3iB1 GLU 51 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.08 3h3iB1 GLU 51 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 3h3iB1 ASP 52 H -0.11 0.10 0.15 -0.55 8.40 7.99 3h3iB1 ASP 52 HA -0.10 0.39 0.52 -0.75 4.63 4.68 3h3iB1 ASP 52 HB2 -0.09 0.02 0.08 -0.04 2.71 2.68 3h3iB1 ASP 52 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.67 3h3iB1 PRO 53 HA 0.01 0.16 0.34 -0.51 4.44 4.44 3h3iB1 PRO 53 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 3h3iB1 PRO 53 HB3 -0.05 0.01 0.01 -0.04 2.02 1.96 3h3iB1 PRO 53 HG2 -0.73 0.00 -0.05 -0.04 2.03 1.21 3h3iB1 PRO 53 HG3 -0.22 0.00 -0.06 -0.04 2.03 1.71 3h3iB1 PRO 53 HD2 -0.21 0.28 0.20 -0.04 3.68 3.91 3h3iB1 PRO 53 HD3 -0.15 0.19 -0.23 -0.04 3.65 3.42 3h3iB1 PHE 54 H -0.02 0.06 -0.27 -0.55 8.34 7.56 3h3iB1 PHE 54 HA 0.08 0.21 0.76 -0.75 4.62 4.92 3h3iB1 PHE 54 HB2 0.20 -0.07 0.03 -0.04 3.15 3.27 3h3iB1 PHE 54 HB3 0.10 0.06 0.09 -0.04 3.06 3.27 3h3iB1 PHE 54 HD2 0.26 0.08 -0.19 -0.04 7.28 7.40 3h3iB1 PHE 54 HE2 0.27 -0.01 -0.10 -0.04 7.38 7.51 3h3iB1 PHE 54 HZ 0.50 -0.04 -0.08 -0.04 7.32 7.66 3h3iB1 GLY 55 H 0.12 0.37 -0.18 -0.55 8.43 8.19 3h3iB1 GLY 55 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 3h3iB1 GLY 55 HA3 0.09 0.12 0.51 -0.51 4.01 4.22 3h3iB1 ALA 56 H 0.17 -0.05 -0.16 -0.55 8.40 7.81 3h3iB1 ALA 56 HA 0.14 0.13 0.29 -0.75 4.34 4.16 3h3iB1 ALA 56 HB3 0.25 -0.00 0.04 -0.04 1.41 1.66 3h3iB1 GLY 57 H 0.02 -0.10 -0.23 -0.55 8.43 7.57 3h3iB1 GLY 57 HA2 -0.05 -0.04 0.26 -0.51 4.01 3.68 3h3iB1 GLY 57 HA3 0.06 0.12 0.44 -0.51 4.01 4.11 3h3iB1 HIS 58 H 0.09 0.06 0.18 -0.55 8.41 8.19 3h3iB1 HIS 58 HA -0.06 0.28 0.69 -0.75 4.63 4.79 3h3iB1 HIS 58 HB2 -0.66 -0.07 0.14 -0.04 3.26 2.63 3h3iB1 HIS 58 HB3 -0.47 0.02 -0.02 -0.04 3.20 2.68 3h3iB1 HIS 58 HD2 -0.38 0.04 -0.15 -0.04 6.97 6.44 3h3iB1 HIS 58 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.54 3h3iB1 LEU 59 H 0.21 0.79 0.44 -0.55 8.37 9.26 3h3iB1 LEU 59 HA 0.30 0.15 0.93 -0.75 4.35 4.98 3h3iB1 LEU 59 HB2 0.10 -0.08 0.01 -0.04 1.64 1.62 3h3iB1 LEU 59 HB3 0.13 0.04 -0.02 -0.04 1.64 1.75 3h3iB1 LEU 59 HG 0.11 0.13 -0.32 -0.04 1.64 1.52 3h3iB1 LEU 59 HD13 0.21 -0.05 -0.17 -0.04 0.93 0.87 3h3iB1 LEU 59 HD23 0.18 0.06 -0.09 -0.04 0.89 1.00 3h3iB1 GLN 60 H -0.05 0.15 0.12 -0.55 8.47 8.15 3h3iB1 GLN 60 HA -0.48 0.42 0.87 -0.75 4.36 4.42 3h3iB1 GLN 60 HB2 -0.28 -0.00 0.13 -0.04 2.15 1.96 3h3iB1 GLN 60 HB3 -0.47 0.03 0.12 -0.04 2.02 1.66 3h3iB1 GLN 60 HG2 -2.60 0.02 -0.03 -0.04 2.40 -0.26 3h3iB1 GLN 60 HG3 -0.88 -0.00 0.03 -0.04 2.39 1.50 3h3iB1 GLN 60 HE21 -0.31 -0.02 -0.03 -0.04 6.97 6.58 3h3iB1 GLN 60 HE22 -0.85 0.02 -0.04 -0.04 7.69 6.78 3h3iB1 SER 62 HA 0.26 0.05 0.48 -0.75 4.49 4.54 3h3iB1 SER 62 HB2 0.25 -0.10 0.01 -0.04 3.95 4.07 3h3iB1 SER 62 HB3 0.28 0.10 -0.00 -0.04 3.93 4.26 3h3iB1 THR 63 H 0.34 0.56 0.38 -0.55 8.28 9.01 3h3iB1 THR 63 HA -0.11 0.32 0.80 -0.75 4.39 4.64 3h3iB1 THR 63 HB -0.07 0.10 0.09 -0.04 4.32 4.40 3h3iB1 THR 63 HG23 -0.19 -0.04 -0.10 -0.04 1.22 0.85 3h3iB1 TYR 64 H -0.27 0.63 0.27 -0.55 8.29 8.36 3h3iB1 TYR 64 HA 0.07 0.05 0.46 -0.75 4.56 4.38 3h3iB1 TYR 64 HB2 0.06 -0.01 0.07 -0.04 3.06 3.14 3h3iB1 TYR 64 HB3 0.03 0.07 0.09 -0.04 2.98 3.13 3h3iB1 TYR 64 HD2 0.07 0.15 -0.35 -0.04 7.15 6.97 3h3iB1 TYR 64 HE2 -0.29 -0.03 -0.15 -0.04 6.85 6.34 3h3iB1 ASN 65 H 0.20 0.09 0.13 -0.55 8.53 8.40 3h3iB1 ASN 65 HA 0.08 0.11 0.50 -0.75 4.76 4.70 3h3iB1 ASN 65 HB2 0.11 -0.02 0.06 -0.04 2.88 2.99 3h3iB1 ASN 65 HB3 0.07 -0.03 0.14 -0.04 2.79 2.94 3h3iB1 ASN 65 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 3h3iB1 ASN 65 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 3h3iB1 THR 66 H 0.07 0.08 0.25 -0.55 8.28 8.13 3h3iB1 THR 66 HA 0.48 0.21 0.58 -0.75 4.39 4.91 3h3iB1 THR 66 HB 0.13 -0.02 0.13 -0.04 4.32 4.52 3h3iB1 THR 66 HG23 -0.23 0.07 -0.07 -0.04 1.22 0.96 3h3iB1 ALA 67 H 0.26 0.17 0.15 -0.55 8.40 8.43 3h3iB1 ALA 67 HA 0.09 0.16 0.36 -0.75 4.34 4.19 3h3iB1 ALA 67 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 3h3iB1 SER 68 H 0.08 -0.05 -0.43 -0.55 8.46 7.51 3h3iB1 SER 68 HA 0.03 0.21 0.63 -0.75 4.49 4.60 3h3iB1 SER 68 HB2 0.02 -0.09 -0.02 -0.04 3.95 3.82 3h3iB1 SER 68 HB3 0.01 0.04 0.06 -0.04 3.93 4.01 3h3iB1 ASN 69 H 0.05 0.57 -0.36 -0.55 8.53 8.25 3h3iB1 ASN 69 HA 0.02 0.05 0.33 -0.75 4.76 4.41 3h3iB1 ASN 69 HB2 0.01 0.01 -0.26 -0.04 2.88 2.60 3h3iB1 ASN 69 HB3 -0.00 0.09 0.10 -0.04 2.79 2.94 3h3iB1 ASN 69 HD21 -0.02 0.06 0.05 -0.04 7.03 7.08 3h3iB1 ASN 69 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.68 3h3iB1 SER 70 H 0.00 -0.11 -0.07 -0.55 8.46 7.73 3h3iB1 SER 70 HA -0.02 0.08 0.35 -0.75 4.49 4.14 3h3iB1 SER 70 HB2 -0.04 0.01 0.06 -0.04 3.95 3.95 3h3iB1 SER 70 HB3 -0.05 0.12 0.12 -0.04 3.93 4.07 3h3iB1 GLU 71 H -0.03 0.06 0.22 -0.55 8.60 8.31 3h3iB1 GLU 71 HA -0.07 0.24 0.69 -0.75 4.29 4.40 3h3iB1 GLU 71 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.05 3h3iB1 GLU 71 HB3 -0.04 0.00 0.08 -0.04 1.99 2.00 3h3iB1 GLU 71 HG2 -0.07 0.11 0.00 -0.04 2.34 2.34 3h3iB1 GLU 71 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 3h3iB1 THR 72 H -0.03 -0.06 0.09 -0.55 8.28 7.73 3h3iB1 THR 72 HA -0.00 0.34 0.84 -0.75 4.39 4.81 3h3iB1 THR 72 HB -0.02 0.04 0.19 -0.04 4.32 4.49 3h3iB1 THR 72 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 3h3iB1 GLU 73 H -0.06 0.11 -0.26 -0.55 8.60 7.84 3h3iB1 GLU 73 HA -0.09 0.32 0.54 -0.75 4.29 4.30 3h3iB1 GLU 73 HB2 -0.20 0.14 0.06 -0.04 2.09 2.05 3h3iB1 GLU 73 HB3 -0.11 0.01 -0.21 -0.04 1.99 1.64 3h3iB1 GLU 73 HG2 -0.11 -0.16 -0.02 -0.04 2.34 2.01 3h3iB1 GLU 73 HG3 -0.23 0.04 0.00 -0.04 2.34 2.11 3h3iB1 TRP 75 HA -0.22 -0.08 0.34 -0.75 4.62 3.91 3h3iB1 TRP 75 HB2 -1.02 0.09 0.04 -0.04 3.23 2.29 3h3iB1 TRP 75 HB3 -0.63 -0.04 -0.15 -0.04 3.23 2.37 3h3iB1 TRP 75 HD1 0.04 0.26 -0.21 -0.04 7.22 7.27 3h3iB1 TRP 75 HE1 0.04 -0.16 0.02 -0.04 10.20 10.07 3h3iB1 TRP 75 HE3 -0.09 0.09 -0.23 -0.04 7.59 7.32 3h3iB1 TRP 75 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3h3iB1 TRP 75 HZ3 0.00 0.01 -0.20 -0.04 7.13 6.90 3h3iB1 TRP 75 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 3h3iB1 LEU 76 H 0.05 0.71 0.36 -0.55 8.37 8.95 3h3iB1 LEU 76 HA -0.17 0.28 0.93 -0.75 4.35 4.64 3h3iB1 LEU 76 HB2 -0.28 0.02 -0.08 -0.04 1.64 1.25 3h3iB1 LEU 76 HB3 -0.10 -0.10 0.04 -0.04 1.64 1.44 3h3iB1 LEU 76 HG -0.24 0.14 -0.05 -0.04 1.64 1.45 3h3iB1 LEU 76 HD13 -0.70 -0.01 -0.16 -0.04 0.93 0.02 3h3iB1 LEU 76 HD23 -0.05 -0.03 -0.34 -0.04 0.89 0.43 3h3iB1 ASP 77 H -0.06 0.83 0.27 -0.55 8.40 8.88 3h3iB1 ASP 77 HA -0.06 0.04 1.08 -0.75 4.63 4.93 3h3iB1 ASP 77 HB2 -0.01 -0.03 -0.28 -0.04 2.71 2.34 3h3iB1 ASP 77 HB3 0.12 0.23 0.11 -0.04 2.70 3.11 3h3iB1 ASP 78 H -0.29 0.54 0.34 -0.55 8.40 8.44 3h3iB1 ASP 78 HA -0.06 0.33 0.58 -0.75 4.63 4.74 3h3iB1 ASP 78 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 3h3iB1 ASP 78 HB3 -0.85 0.07 0.10 -0.04 2.70 1.98 3h3iB1 LEU 79 H -0.02 0.09 -0.29 -0.55 8.37 7.61 3h3iB1 LEU 79 HA 0.01 0.03 0.23 -0.75 4.35 3.86 3h3iB1 LEU 79 HB2 -0.01 0.25 -0.13 -0.04 1.64 1.71 3h3iB1 LEU 79 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.69 3h3iB1 LEU 79 HG 0.01 0.22 -0.25 -0.04 1.64 1.58 3h3iB1 LEU 79 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.56 3h3iB1 LEU 79 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 3h3iB1 GLY 80 H 0.05 -0.12 -0.37 -0.55 8.43 7.44 3h3iB1 GLY 80 HA2 0.08 -0.12 0.22 -0.51 4.01 3.67 3h3iB1 GLY 80 HA3 0.04 0.18 0.49 -0.51 4.01 4.21 3h3iB1 ASN 81 H 0.09 0.58 -0.22 -0.55 8.53 8.43 3h3iB1 ASN 81 HA 0.09 0.17 0.41 -0.75 4.76 4.67 3h3iB1 ASN 81 HB2 0.11 0.20 0.11 -0.04 2.88 3.25 3h3iB1 ASN 81 HB3 0.13 -0.06 0.10 -0.04 2.79 2.92 3h3iB1 ASN 81 HD21 -0.02 -0.09 0.04 -0.04 7.03 6.92 3h3iB1 ASN 81 HD22 -0.01 0.46 0.08 -0.04 7.74 8.23 3h3iB1 PHE 82 H 0.28 -0.20 -0.20 -0.55 8.34 7.67 3h3iB1 PHE 82 HA 0.13 0.35 0.98 -0.75 4.62 5.32 3h3iB1 PHE 82 HB2 0.19 0.11 -0.13 -0.04 3.15 3.28 3h3iB1 PHE 82 HB3 0.36 -0.21 0.10 -0.04 3.06 3.28 3h3iB1 PHE 82 HD2 0.31 -0.01 -0.04 -0.04 7.28 7.51 3h3iB1 PHE 82 HE2 0.20 -0.02 -0.08 -0.04 7.38 7.44 3h3iB1 PHE 82 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.33 3h3iB1 TRP 83 H 0.73 0.03 0.05 -0.55 7.97 8.23 3h3iB1 TRP 83 HA -0.37 0.27 0.66 -0.75 4.62 4.43 3h3iB1 TRP 83 HB2 -0.52 -0.00 -0.06 -0.04 3.23 2.61 3h3iB1 TRP 83 HB3 -0.17 -0.05 -0.19 -0.04 3.23 2.78 3h3iB1 TRP 83 HD1 -0.08 0.04 -0.18 -0.04 7.22 6.95 3h3iB1 TRP 83 HE1 -0.02 -0.05 -0.09 -0.04 10.20 10.00 3h3iB1 TRP 83 HE3 -0.91 0.01 -0.13 -0.04 7.59 6.51 3h3iB1 TRP 83 HZ2 0.03 -0.01 -0.26 -0.04 7.44 7.15 3h3iB1 TRP 83 HZ3 -0.10 0.02 -0.07 -0.04 7.13 6.95 3h3iB1 TRP 83 HH2 0.13 -0.08 -0.00 -0.04 7.19 7.20 3h3iB1 GLU 84 H 0.38 -0.15 -0.16 -0.55 8.60 8.12 3h3iB1 GLU 84 HA 0.20 -0.13 0.25 -0.75 4.29 3.86 3h3iB1 GLU 84 HB2 0.17 0.25 0.33 -0.04 2.09 2.80 3h3iB1 GLU 84 HB3 0.16 -0.03 0.06 -0.04 1.99 2.15 3h3iB1 GLU 84 HG2 0.04 -0.02 -0.12 -0.04 2.34 2.20 3h3iB1 GLU 84 HG3 -0.04 0.04 -0.65 -0.04 2.34 1.65 3h3iB1 TYR 85 H 0.22 0.05 0.13 -0.55 8.29 8.14 3h3iB1 TYR 85 HA 0.20 0.14 0.78 -0.75 4.56 4.92 3h3iB1 TYR 85 HB2 0.22 0.04 -0.05 -0.04 3.06 3.23 3h3iB1 TYR 85 HB3 0.34 0.13 -0.28 -0.04 2.98 3.13 3h3iB1 TYR 85 HD2 0.30 -0.07 -0.23 -0.04 7.15 7.10 3h3iB1 TYR 85 HE2 0.38 -0.00 -0.12 -0.04 6.85 7.06 3h3iB1 LYS 86 H 0.24 0.19 0.25 -0.55 8.42 8.54 3h3iB1 LYS 86 HA 0.09 0.42 0.95 -0.75 4.32 5.02 3h3iB1 LYS 86 HB2 0.05 -0.01 -0.09 -0.04 1.87 1.78 3h3iB1 LYS 86 HB3 0.10 -0.13 0.03 -0.04 1.79 1.74 3h3iB1 LYS 86 HG2 0.04 -0.01 -0.19 -0.04 1.46 1.25 3h3iB1 LYS 86 HG3 0.02 0.11 -0.04 -0.04 1.46 1.52 3h3iB1 LYS 86 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.52 3h3iB1 LYS 86 HD3 -0.06 -0.03 -0.13 -0.04 1.68 1.42 3h3iB1 LYS 86 HE2 -0.26 0.02 -0.08 -0.04 2.99 2.63 3h3iB1 LYS 86 HE3 -0.54 -0.02 -0.10 -0.04 2.99 2.29 3h3iB1 LEU 87 H 0.25 0.77 0.40 -0.55 8.37 9.24 3h3iB1 LEU 87 HA 0.38 0.08 0.56 -0.75 4.35 4.61 3h3iB1 LEU 87 HB2 0.04 0.03 0.18 -0.04 1.64 1.85 3h3iB1 LEU 87 HB3 0.16 0.05 -0.05 -0.04 1.64 1.76 3h3iB1 LEU 87 HG 0.02 0.02 -0.38 -0.04 1.64 1.26 3h3iB1 LEU 87 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 3h3iB1 LEU 87 HD23 0.24 -0.01 -0.22 -0.04 0.89 0.86 3h3iB1 LYS 88 H -0.28 0.15 0.19 -0.55 8.42 7.93 3h3iB1 LYS 88 HA -0.60 0.19 0.86 -0.75 4.32 4.01 3h3iB1 LYS 88 HB2 -0.44 -0.04 0.12 -0.04 1.87 1.47 3h3iB1 LYS 88 HB3 -0.48 0.05 0.00 -0.04 1.79 1.32 3h3iB1 LYS 88 HG2 -1.75 0.10 -0.00 -0.04 1.46 -0.23 3h3iB1 LYS 88 HG3 -2.09 -0.04 -0.01 -0.04 1.46 -0.72 3h3iB1 LYS 88 HD2 -0.41 -0.01 0.02 -0.04 1.69 1.24 3h3iB1 LYS 88 HD3 -0.44 -0.01 -0.01 -0.04 1.68 1.18 3h3iB1 LYS 88 HE2 -0.43 -0.02 -0.01 -0.04 2.99 2.49 3h3iB1 LYS 88 HE3 -0.28 0.02 -0.01 -0.04 2.99 2.68 3h3iB1 VAL 89 H -0.26 0.28 0.20 -0.55 8.24 7.91 3h3iB1 VAL 89 HA -0.10 0.11 0.80 -0.75 4.13 4.19 3h3iB1 VAL 89 HB 0.05 0.02 -0.09 -0.04 2.12 2.07 3h3iB1 VAL 89 HG13 -0.08 -0.01 -0.31 -0.04 0.97 0.53 3h3iB1 VAL 89 HG23 -0.24 0.02 -0.18 -0.04 0.95 0.51 3h3iB1 ASN 90 H -0.05 0.56 0.38 -0.55 8.53 8.88 3h3iB1 ASN 90 HA -0.06 0.12 0.79 -0.75 4.76 4.85 3h3iB1 ASN 90 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 3h3iB1 ASN 90 HB3 -0.03 0.03 0.09 -0.04 2.79 2.85 3h3iB1 ASN 90 HD21 -0.05 -0.07 0.01 -0.04 7.03 6.88 3h3iB1 ASN 90 HD22 -0.05 0.04 -0.12 -0.04 7.74 7.57 3h3iB1 VAL 91 H -0.01 0.81 0.30 -0.55 8.24 8.79 3h3iB1 VAL 91 HA 0.08 0.29 0.96 -0.75 4.13 4.70 3h3iB1 VAL 91 HB 0.00 -0.10 -0.38 -0.04 2.12 1.60 3h3iB1 VAL 91 HG13 0.12 -0.00 -0.28 -0.04 0.97 0.76 3h3iB1 VAL 91 HG23 -0.00 0.03 -0.35 -0.04 0.95 0.58 3h3iB1 ASN 92 H 0.08 0.68 0.13 -0.55 8.53 8.87 3h3iB1 ASN 92 HA 0.05 0.14 0.80 -0.75 4.76 5.00 3h3iB1 ASN 92 HB2 0.02 0.09 -0.04 -0.04 2.88 2.90 3h3iB1 ASN 92 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 3h3iB1 ASN 92 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3h3iB1 ASN 92 HD22 0.00 0.05 0.00 -0.04 7.74 7.75 3h3iB1 TYR 93 H 0.17 0.27 0.06 -0.55 8.29 8.24 3h3iB1 TYR 93 HA 0.03 0.13 0.26 -0.75 4.56 4.23 3h3iB1 TYR 93 HB2 0.01 0.13 0.11 -0.04 3.06 3.28 3h3iB1 TYR 93 HB3 0.02 -0.04 0.07 -0.04 2.98 2.98 3h3iB1 TYR 93 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.07 3h3iB1 TYR 93 HE2 0.04 0.08 -0.16 -0.04 6.85 6.76 3h3iB1 ALA 94 H 0.08 0.03 -0.12 -0.55 8.40 7.84 3h3iB1 ALA 94 HA -0.03 0.13 0.49 -0.75 4.34 4.18 3h3iB1 ALA 94 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 3h3iB1 ALA 95 H -0.00 -0.00 -0.18 -0.55 8.40 7.67 3h3iB1 ALA 95 HA -0.03 0.11 0.50 -0.75 4.34 4.17 3h3iB1 ALA 95 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 3h3iB1 ARG 96 H -0.05 0.19 -0.30 -0.55 8.46 7.75 3h3iB1 ARG 96 HA -0.04 0.01 0.26 -0.75 4.34 3.81 3h3iB1 ARG 96 HB2 -0.05 0.12 -0.06 -0.04 1.90 1.87 3h3iB1 ARG 96 HB3 -0.01 0.06 0.35 -0.04 1.80 2.16 3h3iB1 ARG 96 HG2 -0.26 -0.05 0.07 -0.04 1.67 1.39 3h3iB1 ARG 96 HG3 -0.26 0.19 -0.07 -0.04 1.67 1.49 3h3iB1 ARG 96 HD2 -0.11 -0.04 0.03 -0.04 3.22 3.06 3h3iB1 ARG 96 HD3 -0.05 0.06 0.10 -0.04 3.22 3.29 3h3iB1 THR 97 H 0.03 0.16 -0.05 -0.55 8.28 7.87 3h3iB1 THR 97 HA -0.02 0.34 0.87 -0.75 4.39 4.83 3h3iB1 THR 97 HB -0.08 0.02 0.03 -0.04 4.32 4.25 3h3iB1 THR 97 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 3h3iB1 PHE 98 H -0.34 0.54 0.16 -0.55 8.34 8.15 3h3iB1 PHE 98 HA -0.06 0.23 0.59 -0.75 4.62 4.62 3h3iB1 PHE 98 HB2 -0.10 0.02 -0.03 -0.04 3.15 2.99 3h3iB1 PHE 98 HB3 -0.06 0.06 -0.21 -0.04 3.06 2.82 3h3iB1 PHE 98 HD2 -0.13 -0.00 -0.43 -0.04 7.28 6.68 3h3iB1 PHE 98 HE2 -0.35 0.01 -0.23 -0.04 7.38 6.76 3h3iB1 PHE 98 HZ -0.06 0.01 -0.18 -0.04 7.32 7.05 3h3iB1 SER 99 H 0.06 0.65 0.30 -0.55 8.46 8.93 3h3iB1 SER 99 HA -0.07 0.02 0.34 -0.75 4.49 4.03 3h3iB1 SER 99 HB2 -0.10 0.18 0.27 -0.04 3.95 4.26 3h3iB1 SER 99 HB3 -0.13 -0.04 -0.01 -0.04 3.93 3.71 3h3iB1 THR 100 H -0.10 0.50 0.38 -0.55 8.28 8.52 3h3iB1 THR 100 HA -0.07 0.07 0.95 -0.75 4.39 4.58 3h3iB1 THR 100 HB -0.09 0.08 0.10 -0.04 4.32 4.36 3h3iB1 THR 100 HG23 -0.08 0.04 0.06 -0.04 1.22 1.20 3h3iB1 THR 101 H -0.06 0.17 0.09 -0.55 8.28 7.93 3h3iB1 THR 101 HA -0.05 0.12 0.81 -0.75 4.39 4.50 3h3iB1 THR 101 HB -0.03 -0.00 0.22 -0.04 4.32 4.46 3h3iB1 THR 101 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 3h3iB1 GLY 102 H -0.09 0.23 -0.01 -0.55 8.43 8.02 3h3iB1 GLY 102 HA2 -0.09 0.03 0.26 -0.51 4.01 3.70 3h3iB1 GLY 102 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 3h3iB1 PHE 103 H 0.24 0.11 0.12 -0.55 8.34 8.26 3h3iB1 PHE 103 HA -0.05 0.19 0.43 -0.75 4.62 4.44 3h3iB1 PHE 103 HB2 -0.02 0.02 0.11 -0.04 3.15 3.21 3h3iB1 PHE 103 HB3 -0.02 -0.05 -0.11 -0.04 3.06 2.83 3h3iB1 PHE 103 HD2 -0.04 -0.05 -0.23 -0.04 7.28 6.91 3h3iB1 PHE 103 HE2 -0.07 -0.01 -0.30 -0.04 7.38 6.96 3h3iB1 PHE 103 HZ -0.07 0.06 -0.18 -0.04 7.32 7.09 3h3iB1 VAL 104 H 0.01 0.64 0.40 -0.55 8.24 8.74 3h3iB1 VAL 104 HA 0.04 0.00 0.89 -0.75 4.13 4.30 3h3iB1 VAL 104 HB -0.03 0.00 0.16 -0.04 2.12 2.22 3h3iB1 VAL 104 HG13 -0.01 0.04 -0.00 -0.04 0.97 0.96 3h3iB1 VAL 104 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 3h3iB1 ASP 105 H 0.03 0.14 0.20 -0.55 8.40 8.22 3h3iB1 ASP 105 HA 0.05 0.10 0.55 -0.75 4.63 4.58 3h3iB1 ASP 105 HB2 0.05 -0.06 0.16 -0.04 2.71 2.81 3h3iB1 ASP 105 HB3 0.05 0.20 0.02 -0.04 2.70 2.93 3h3iB1 ASN 106 H 0.02 0.67 0.54 -0.55 8.53 9.21 3h3iB1 ASN 106 HA 0.13 0.06 0.74 -0.75 4.76 4.93 3h3iB1 ASN 106 HB2 0.03 -0.07 -0.04 -0.04 2.88 2.76 3h3iB1 ASN 106 HB3 -0.13 0.18 0.26 -0.04 2.79 3.06 3h3iB1 ASN 106 HD21 0.09 0.50 0.21 -0.04 7.03 7.80 3h3iB1 ASN 106 HD22 -0.54 -0.01 -0.07 -0.04 7.74 7.08 3h3iB1 VAL 107 H 0.16 0.54 0.41 -0.55 8.24 8.80 3h3iB1 VAL 107 HA 0.10 0.17 0.75 -0.75 4.13 4.40 3h3iB1 VAL 107 HB 0.14 -0.02 0.02 -0.04 2.12 2.22 3h3iB1 VAL 107 HG13 0.08 -0.00 0.03 -0.04 0.97 1.03 3h3iB1 VAL 107 HG23 0.34 0.03 -0.02 -0.04 0.95 1.26 3h3iB1 THR 108 H 0.12 -0.07 0.06 -0.55 8.28 7.85 3h3iB1 THR 108 HA 0.10 0.11 0.48 -0.75 4.39 4.33 3h3iB1 THR 108 HB 0.28 0.18 -0.06 -0.04 4.32 4.67 3h3iB1 THR 108 HG23 0.16 -0.01 -0.15 -0.04 1.22 1.19 3h3iB1 TYR 109 H 0.03 0.17 -0.04 -0.55 8.29 7.90 3h3iB1 TYR 109 HA 0.06 0.13 0.43 -0.75 4.56 4.42 3h3iB1 TYR 109 HB2 0.04 -0.03 0.11 -0.04 3.06 3.14 3h3iB1 TYR 109 HB3 0.05 0.09 -0.19 -0.04 2.98 2.88 3h3iB1 TYR 109 HD2 0.08 -0.00 -0.10 -0.04 7.15 7.09 3h3iB1 TYR 109 HE2 0.14 0.13 -0.02 -0.04 6.85 7.06 3h3iB1 GLU 110 H 0.20 0.14 0.08 -0.55 8.60 8.47 3h3iB1 GLU 110 HA -0.00 0.13 0.60 -0.75 4.29 4.26 3h3iB1 SER 111 H -0.09 0.46 0.47 -0.55 8.46 8.75 3h3iB1 SER 111 HA 0.02 0.07 0.38 -0.75 4.49 4.21 3h3iB1 SER 111 HB2 0.09 -0.14 0.17 -0.04 3.95 4.03 3h3iB1 SER 111 HB3 -0.15 0.18 -0.09 -0.04 3.93 3.83 3h3iB1 LYS 112 H 0.09 0.12 0.22 -0.55 8.42 8.29 3h3iB1 LYS 112 HA 0.09 0.34 1.02 -0.75 4.32 5.02 3h3iB1 LYS 112 HB2 0.11 -0.05 -0.01 -0.04 1.87 1.87 3h3iB1 LYS 112 HB3 0.23 -0.04 -0.17 -0.04 1.79 1.78 3h3iB1 LYS 112 HG2 0.07 0.02 -0.35 -0.04 1.46 1.15 3h3iB1 LYS 112 HG3 0.04 -0.07 -0.35 -0.04 1.46 1.04 3h3iB1 LYS 112 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 3h3iB1 LYS 112 HD3 0.10 0.11 -0.24 -0.04 1.68 1.60 3h3iB1 LYS 112 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.88 3h3iB1 LYS 112 HE3 0.02 0.03 -0.05 -0.04 2.99 2.96 3h3iB1 VAL 113 H 0.10 0.63 0.36 -0.55 8.24 8.78 3h3iB1 VAL 113 HA -0.05 0.26 1.04 -0.75 4.13 4.62 3h3iB1 VAL 113 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 3h3iB1 VAL 113 HG13 -0.32 0.00 -0.18 -0.04 0.97 0.44 3h3iB1 VAL 113 HG23 0.16 -0.03 -0.32 -0.04 0.95 0.72 3h3iB1 LYS 114 H -0.53 0.70 0.34 -0.55 8.42 8.37 3h3iB1 LYS 114 HA -0.42 0.28 0.93 -0.75 4.32 4.35 3h3iB1 LYS 114 HB2 -1.87 -0.08 -0.24 -0.04 1.87 -0.36 3h3iB1 LYS 114 HB3 -1.02 -0.01 0.08 -0.04 1.79 0.80 3h3iB1 LYS 114 HG2 -0.35 0.01 -0.37 -0.04 1.46 0.71 3h3iB1 LYS 114 HG3 -0.38 0.07 -0.14 -0.04 1.46 0.96 3h3iB1 LYS 114 HD2 -0.39 -0.09 -0.12 -0.04 1.69 1.05 3h3iB1 LYS 114 HD3 -0.39 0.02 -0.11 -0.04 1.68 1.16 3h3iB1 ILE 115 H -0.20 0.18 0.18 -0.55 8.25 7.86 3h3iB1 ILE 115 HA -0.10 0.23 0.93 -0.75 4.18 4.49 3h3iB1 ILE 115 HB -0.07 -0.15 0.08 -0.04 1.89 1.71 3h3iB1 ILE 115 HG12 -0.09 -0.07 -0.23 -0.04 1.49 1.05 3h3iB1 ILE 115 HG13 -0.08 0.05 -0.16 -0.04 1.21 0.98 3h3iB1 ILE 115 HG23 -0.05 0.04 -0.13 -0.04 0.93 0.75 3h3iB1 ILE 115 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 3h3iB1 THR 116 H -0.07 0.35 0.28 -0.55 8.28 8.29 3h3iB1 THR 116 HA -0.14 0.13 0.91 -0.75 4.39 4.53 3h3iB1 THR 116 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 3h3iB1 THR 116 HG23 -0.15 -0.01 -0.22 -0.04 1.22 0.81 3h3iB1 ASP 117 H -0.14 0.13 0.18 -0.55 8.40 8.02 3h3iB1 ASP 117 HA -0.15 0.04 0.33 -0.75 4.63 4.09 3h3iB1 ASP 117 HB2 -0.10 -0.07 -0.14 -0.04 2.71 2.36 3h3iB1 ASP 117 HB3 -0.10 0.07 -0.01 -0.04 2.70 2.62 3h3iB1 GLY 118 H -0.45 0.20 -0.19 -0.55 8.43 7.45 3h3iB1 GLY 118 HA2 -0.76 0.25 0.83 -0.51 4.01 3.82 3h3iB1 GLY 118 HA3 -2.26 -0.02 0.36 -0.51 4.01 1.58 3h3iB1 LYS 119 H -0.26 0.62 0.44 -0.55 8.42 8.67 3h3iB1 LYS 119 HA -0.05 0.29 0.72 -0.75 4.32 4.52 3h3iB1 LYS 119 HB2 -0.12 0.01 -0.30 -0.04 1.87 1.42 3h3iB1 LYS 119 HB3 -0.05 -0.10 -0.00 -0.04 1.79 1.59 3h3iB1 VAL 120 H 0.07 0.67 0.26 -0.55 8.24 8.70 3h3iB1 VAL 120 HA 0.03 0.27 1.08 -0.75 4.13 4.76 3h3iB1 VAL 120 HB 0.12 -0.01 0.12 -0.04 2.12 2.30 3h3iB1 VAL 120 HG13 0.26 0.04 -0.14 -0.04 0.97 1.08 3h3iB1 VAL 120 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.77 3h3iB1 LEU 121 H 0.08 0.44 0.22 -0.55 8.37 8.56 3h3iB1 LEU 121 HA 0.04 0.19 0.99 -0.75 4.35 4.83 3h3iB1 LEU 121 HB2 0.06 -0.09 0.12 -0.04 1.64 1.68 3h3iB1 LEU 121 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 3h3iB1 LEU 121 HG 0.02 -0.04 -0.32 -0.04 1.64 1.25 3h3iB1 LEU 121 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3h3iB1 LEU 121 HD23 0.01 0.05 -0.02 -0.04 0.89 0.89 3h3iB1 GLU 122 H 0.05 0.20 0.16 -0.55 8.60 8.46 3h3iB1 GLU 122 HA 0.11 0.00 0.52 -0.75 4.29 4.17 3h3iB1 GLU 122 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 3h3iB1 GLU 122 HB3 0.04 0.01 0.15 -0.04 1.99 2.15 3h3iB1 GLU 122 HG2 0.05 0.03 -0.27 -0.04 2.34 2.10 3h3iB1 GLU 122 HG3 0.06 -0.04 0.01 -0.04 2.34 2.33 3h3iB1 LYS 123 H 0.11 0.06 0.09 -0.55 8.42 8.12 3h3iB1 LYS 123 HA 0.09 -0.07 -0.15 -0.75 4.32 3.44 3h3iB1 LYS 123 HB2 0.05 0.11 -0.21 -0.04 1.87 1.78 3h3iB1 LYS 123 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 3h3iB1 LYS 123 HG2 0.06 -0.09 -0.12 -0.04 1.46 1.27 3h3iB1 LYS 123 HG3 0.04 0.02 -0.08 -0.04 1.46 1.41 3h3iB1 LYS 123 HD2 0.05 0.08 -0.20 -0.04 1.69 1.58 3h3iB1 LYS 123 HD3 0.07 -0.14 -0.14 -0.04 1.68 1.43 3h3iB1 LYS 123 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 3h3iB1 LYS 123 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 3h3iB1 ALA 124 H 0.10 0.06 -0.31 -0.55 8.40 7.71 3h3iB1 ALA 124 HA 0.05 0.16 0.67 -0.75 4.34 4.46 3h3iB1 ALA 124 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.40 3h3iB1 ALA 125 H 0.13 0.34 0.07 -0.55 8.40 8.39 3h3iB1 ALA 125 HA 0.07 0.15 0.72 -0.75 4.34 4.53 3h3iB1 ALA 125 HB3 0.20 0.00 -0.06 -0.04 1.41 1.51 3h3iB1 THR 126 H -0.00 0.23 0.11 -0.55 8.28 8.07 3h3iB1 THR 126 HA -0.05 0.11 0.81 -0.75 4.39 4.51 3h3iB1 THR 126 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 3h3iB1 THR 126 HG23 -0.05 0.07 -0.07 -0.04 1.22 1.14 3h3iB1 THR 127 H -0.15 0.13 0.06 -0.55 8.28 7.77 3h3iB1 THR 127 HA -0.95 0.20 0.54 -0.75 4.39 3.42 3h3iB1 THR 127 HB -0.19 0.04 0.11 -0.04 4.32 4.23 3h3iB1 THR 127 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 3h3iB1 PRO 128 HA -0.10 0.10 0.43 -0.51 4.44 4.36 3h3iB1 PRO 128 HB2 -0.21 0.16 0.01 -0.04 2.28 2.20 3h3iB1 PRO 128 HB3 -0.20 0.03 0.11 -0.04 2.02 1.93 3h3iB1 PRO 128 HG2 -0.51 0.13 0.06 -0.04 2.03 1.67 3h3iB1 PRO 128 HG3 -0.09 0.02 0.06 -0.04 2.03 1.99 3h3iB1 PRO 128 HD2 -0.19 0.03 0.23 -0.04 3.68 3.71 3h3iB1 PRO 128 HD3 -0.52 0.15 0.22 -0.04 3.65 3.46 3h3iB1 SER 129 H -0.08 0.02 -0.46 -0.55 8.46 7.39 3h3iB1 SER 129 HA -0.04 0.20 0.65 -0.75 4.49 4.54 3h3iB1 SER 129 HB2 0.04 -0.03 -0.06 -0.04 3.95 3.86 3h3iB1 SER 129 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 3h3iB1 GLY 130 H -0.06 0.53 -0.52 -0.55 8.43 7.83 3h3iB1 GLY 130 HA2 -0.04 0.08 0.14 -0.51 4.01 3.68 3h3iB1 GLY 130 HA3 -0.02 0.09 0.18 -0.51 4.01 3.75 3h3iB1 PRO 132 HA 0.02 0.17 0.38 -0.51 4.44 4.50 3h3iB1 PRO 132 HB2 0.04 -0.05 -0.02 -0.04 2.28 2.21 3h3iB1 PRO 132 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 3h3iB1 PRO 132 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 3h3iB1 PRO 132 HG3 0.03 -0.01 0.10 -0.04 2.03 2.11 3h3iB1 PRO 132 HD2 0.03 -0.04 0.04 -0.04 3.68 3.67 3h3iB1 PRO 132 HD3 0.02 0.05 0.68 -0.04 3.65 4.36 3h3iB1 ALA 133 H 0.07 0.70 0.07 -0.55 8.40 8.69 3h3iB1 ALA 133 HA 0.10 0.12 0.68 -0.75 4.34 4.49 3h3iB1 ALA 133 HB3 0.18 0.02 -0.08 -0.04 1.41 1.48 3h3iB1 ASP 134 H 0.16 0.20 0.23 -0.55 8.40 8.45 3h3iB1 ASP 134 HA 0.19 -0.03 0.74 -0.75 4.63 4.78 3h3iB1 ASP 134 HB2 0.29 -0.01 0.14 -0.04 2.71 3.09 3h3iB1 ASP 134 HB3 0.38 0.19 0.02 -0.04 2.70 3.24 3h3iB1 SER 135 H 0.20 0.64 0.46 -0.55 8.46 9.21 3h3iB1 SER 135 HA 0.30 0.30 1.17 -0.75 4.49 5.51 3h3iB1 SER 135 HB2 0.12 0.11 0.13 -0.04 3.95 4.27 3h3iB1 SER 135 HB3 0.14 -0.13 0.07 -0.04 3.93 3.97 3h3iB1 ILE 136 H 0.01 0.60 0.28 -0.55 8.25 8.59 3h3iB1 ILE 136 HA -0.20 0.32 1.00 -0.75 4.18 4.56 3h3iB1 ILE 136 HB -1.89 0.04 -0.20 -0.04 1.89 -0.20 3h3iB1 ILE 136 HG12 -0.07 -0.06 -0.29 -0.04 1.49 1.04 3h3iB1 ILE 136 HG13 -0.17 0.10 -0.02 -0.04 1.21 1.08 3h3iB1 ILE 136 HG23 -0.47 -0.02 -0.28 -0.04 0.93 0.11 3h3iB1 ILE 136 HD13 -0.97 -0.00 -0.22 -0.04 0.88 -0.35 3h3iB1 VAL 137 H -0.01 0.66 0.37 -0.55 8.24 8.72 3h3iB1 VAL 137 HA -0.10 0.00 0.83 -0.75 4.13 4.11 3h3iB1 VAL 137 HB -0.05 0.00 0.11 -0.04 2.12 2.14 3h3iB1 VAL 137 HG13 -0.07 0.01 0.03 -0.04 0.97 0.89 3h3iB1 VAL 137 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 3h3iB1 TYR 138 H -0.25 0.69 0.27 -0.55 8.29 8.44 3h3iB1 TYR 138 HA -0.20 0.33 0.10 -0.75 4.56 4.03 3h3iB1 TYR 138 HB2 -0.17 0.04 0.11 -0.04 3.06 3.01 3h3iB1 TYR 138 HB3 -0.24 0.06 0.11 -0.04 2.98 2.88 3h3iB1 TYR 138 HD2 0.07 0.04 -0.22 -0.04 7.15 7.00 3h3iB1 TYR 138 HE2 0.06 0.00 -0.21 -0.04 6.85 6.66 3h3iB1 VAL 140 HA -0.18 0.18 0.51 -0.75 4.13 3.88 3h3iB1 VAL 140 HB 0.24 -0.04 -0.06 -0.04 2.12 2.21 3h3iB1 VAL 140 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 3h3iB1 VAL 140 HG23 -0.82 -0.02 -0.17 -0.04 0.95 -0.10 3h3iB1 GLN 141 H -0.50 0.42 0.35 -0.55 8.47 8.20 3h3iB1 GLN 141 HA -0.22 0.26 0.87 -0.75 4.36 4.52 3h3iB1 GLN 141 HB2 -0.29 -0.13 0.08 -0.04 2.15 1.78 3h3iB1 GLN 141 HB3 0.10 0.03 -0.01 -0.04 2.02 2.09 3h3iB1 GLN 141 HG2 -0.05 0.20 -0.02 -0.04 2.40 2.49 3h3iB1 GLN 141 HG3 -0.14 -0.01 -0.42 -0.04 2.39 1.78 3h3iB1 GLN 141 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.86 3h3iB1 GLN 141 HE22 0.10 0.08 -0.11 -0.04 7.69 7.71 3h3iB1 PHE 142 H -0.07 0.28 0.17 -0.55 8.34 8.16 3h3iB1 PHE 142 HA -0.08 0.25 1.07 -0.75 4.62 5.10 3h3iB1 PHE 142 HB2 -0.70 -0.04 0.11 -0.04 3.15 2.48 3h3iB1 PHE 142 HB3 -0.42 0.00 0.02 -0.04 3.06 2.62 3h3iB1 PHE 142 HD2 -0.99 0.03 -0.07 -0.04 7.28 6.21 3h3iB1 PHE 142 HE2 -1.13 0.01 -0.16 -0.04 7.38 6.05 3h3iB1 PHE 142 HZ -0.43 -0.00 -0.15 -0.04 7.32 6.69 3h3iB1 ASP 143 H 0.23 0.53 0.23 -0.55 8.40 8.84 3h3iB1 ASP 143 HA -0.13 0.12 0.31 -0.75 4.63 4.18 3h3iB1 ASP 143 HB2 -0.24 0.06 0.09 -0.04 2.71 2.57 3h3iB1 ASP 143 HB3 -0.36 -0.02 0.05 -0.04 2.70 2.33 3h3iB1 ASP 144 H 0.28 0.05 -0.27 -0.55 8.40 7.91 3h3iB1 ASP 144 HA 0.16 0.24 0.82 -0.75 4.63 5.09 3h3iB1 ASP 144 HB2 0.23 0.03 0.18 -0.04 2.71 3.10 3h3iB1 ASP 144 HB3 0.20 0.01 0.07 -0.04 2.70 2.95 3h3iB1 ASP 145 H 0.30 0.53 -0.32 -0.55 8.40 8.36 3h3iB1 ASP 145 HA 0.52 0.10 0.74 -0.75 4.63 5.24 3h3iB1 ASP 145 HB2 0.38 -0.00 0.13 -0.04 2.71 3.17 3h3iB1 ASP 145 HB3 0.29 0.13 0.28 -0.04 2.70 3.35 3h3iB1 GLU 146 H 0.19 0.24 0.13 -0.55 8.60 8.62 3h3iB1 GLU 146 HA 0.10 0.15 0.40 -0.75 4.29 4.18 3h3iB1 GLU 146 HB2 0.09 -0.02 0.10 -0.04 2.09 2.22 3h3iB1 GLU 146 HB3 0.07 0.02 0.08 -0.04 1.99 2.12 3h3iB1 GLU 146 HG2 0.07 0.02 0.00 -0.04 2.34 2.39 3h3iB1 GLU 146 HG3 0.09 0.08 0.01 -0.04 2.34 2.48 3h3iB1 ASP 147 H 0.20 0.00 -0.26 -0.55 8.40 7.79 3h3iB1 ASP 147 HA 0.10 0.16 0.58 -0.75 4.63 4.72 3h3iB1 ASP 147 HB2 0.24 -0.06 -0.03 -0.04 2.71 2.81 3h3iB1 ASP 147 HB3 0.14 0.04 0.06 -0.04 2.70 2.89 3h3iB1 GLY 148 H 0.16 0.30 -0.43 -0.55 8.43 7.91 3h3iB1 GLY 148 HA2 0.11 0.08 0.30 -0.51 4.01 3.99 3h3iB1 GLY 148 HA3 0.07 0.03 0.24 -0.51 4.01 3.84 3h3iB1 LEU 149 H 0.14 -0.08 -0.20 -0.55 8.37 7.69 3h3iB1 LEU 149 HA -0.04 0.19 0.60 -0.75 4.35 4.34 3h3iB1 LEU 149 HB2 -0.50 -0.07 -0.09 -0.04 1.64 0.93 3h3iB1 LEU 149 HB3 -0.34 0.07 0.02 -0.04 1.64 1.36 3h3iB1 LEU 149 HG 0.12 -0.13 -0.18 -0.04 1.64 1.40 3h3iB1 LEU 149 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 3h3iB1 LEU 149 HD23 0.02 0.07 -0.00 -0.04 0.89 0.94 3h3iB1 THR 150 H -0.10 0.19 0.22 -0.55 8.28 8.04 3h3iB1 THR 150 HA -0.08 0.30 0.96 -0.75 4.39 4.82 3h3iB1 THR 150 HB 0.03 -0.11 0.15 -0.04 4.32 4.36 3h3iB1 THR 150 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 3h3iB1 TYR 151 H 0.08 0.83 0.34 -0.55 8.29 8.99 3h3iB1 TYR 151 HA -0.04 0.09 0.96 -0.75 4.56 4.81 3h3iB1 TYR 151 HB2 -0.02 0.02 0.11 -0.04 3.06 3.13 3h3iB1 TYR 151 HB3 -0.07 0.02 0.05 -0.04 2.98 2.94 3h3iB1 TYR 151 HD2 -0.01 0.19 -0.08 -0.04 7.15 7.21 3h3iB1 TYR 151 HE2 0.20 -0.04 -0.08 -0.04 6.85 6.89 3h3iB1 LYS 152 H -0.10 0.48 0.12 -0.55 8.42 8.37 3h3iB1 LYS 152 HA -0.09 0.35 1.00 -0.75 4.32 4.83 3h3iB1 LYS 152 HB2 -0.09 -0.02 -0.10 -0.04 1.87 1.62 3h3iB1 LYS 152 HB3 -0.21 -0.14 0.09 -0.04 1.79 1.49 3h3iB1 LYS 152 HG2 -0.12 -0.01 -0.23 -0.04 1.46 1.06 3h3iB1 LYS 152 HG3 -0.04 0.10 0.00 -0.04 1.46 1.48 3h3iB1 LYS 152 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.59 3h3iB1 LYS 152 HD3 -0.13 -0.06 -0.07 -0.04 1.68 1.38 3h3iB1 LYS 152 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 3h3iB1 LYS 152 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 3h3iB1 VAL 153 H -0.40 0.65 0.26 -0.55 8.24 8.19 3h3iB1 VAL 153 HA -0.27 0.25 0.99 -0.75 4.13 4.34 3h3iB1 VAL 153 HB -1.44 -0.04 0.03 -0.04 2.12 0.63 3h3iB1 VAL 153 HG13 -0.21 0.00 -0.21 -0.04 0.97 0.51 3h3iB1 VAL 153 HG23 -0.28 0.00 -0.17 -0.04 0.95 0.46 3h3iB1 SER 154 H -0.15 0.53 0.40 -0.55 8.46 8.69 3h3iB1 SER 154 HA -0.10 0.28 1.10 -0.75 4.49 5.03 3h3iB1 SER 154 HB2 -0.08 0.00 -0.09 -0.04 3.95 3.74 3h3iB1 SER 154 HB3 -0.07 -0.04 0.06 -0.04 3.93 3.83 3h3iB1 GLY 155 H 0.03 0.61 0.42 -0.55 8.43 8.94 3h3iB1 GLY 155 HA2 0.23 0.03 0.60 -0.51 4.01 4.36 3h3iB1 GLY 155 HA3 0.15 0.17 0.54 -0.51 4.01 4.36 3h3iB1 PHE 156 H 0.08 0.54 0.36 -0.55 8.34 8.77 3h3iB1 PHE 156 HA 0.40 0.32 1.06 -0.75 4.62 5.65 3h3iB1 PHE 156 HB2 0.22 -0.01 -0.07 -0.04 3.15 3.25 3h3iB1 PHE 156 HB3 0.21 -0.05 -0.22 -0.04 3.06 2.96 3h3iB1 PHE 156 HD2 0.22 0.09 -0.15 -0.04 7.28 7.41 3h3iB1 PHE 156 HE2 0.29 -0.05 -0.03 -0.04 7.38 7.56 3h3iB1 PHE 156 HZ 0.12 0.19 0.07 -0.04 7.32 7.66 3h3iB1 ARG 157 H 0.49 0.36 0.19 -0.55 8.46 8.94 3h3iB1 ARG 157 HA -0.36 0.15 0.60 -0.75 4.34 3.98 3h3iB1 ARG 157 HB2 -0.24 0.02 0.11 -0.04 1.90 1.75 3h3iB1 ARG 157 HB3 0.02 -0.16 0.21 -0.04 1.80 1.82 3h3iB1 ARG 157 HG2 -0.29 0.19 -0.10 -0.04 1.67 1.43 3h3iB1 ARG 157 HG3 -0.84 -0.00 0.11 -0.04 1.67 0.89 3h3iB1 ARG 157 HD2 -0.12 -0.08 0.04 -0.04 3.22 3.02 3h3iB1 ARG 157 HD3 -0.24 0.02 0.04 -0.04 3.22 3.01 3h3iB1 ARG 158 H -0.27 0.66 0.43 -0.55 8.46 8.73 3h3iB1 ARG 158 HA 0.25 -0.01 0.41 -0.75 4.34 4.24 3h3iB1 ARG 158 HB2 -0.26 0.01 -0.09 -0.04 1.90 1.51 3h3iB1 ARG 158 HB3 -0.20 0.03 0.07 -0.04 1.80 1.65 3h3iB1 ARG 158 HG2 -0.00 -0.06 -0.25 -0.04 1.67 1.32 3h3iB1 ARG 158 HG3 0.29 -0.04 -0.03 -0.04 1.67 1.85 3h3iB1 ARG 158 HD2 -0.43 0.04 -0.09 -0.04 3.22 2.69 3h3iB1 ARG 158 HD3 -0.17 0.01 -0.08 -0.04 3.22 2.94 3h3iB1 THR 159 H 0.15 0.08 0.22 -0.55 8.28 8.17 3h3iB1 THR 159 HA -0.21 0.23 0.61 -0.75 4.39 4.27 3h3iB1 THR 159 HB -1.02 0.03 0.08 -0.04 4.32 3.38 3h3iB1 THR 159 HG23 0.03 0.03 0.07 -0.04 1.22 1.31 3h3iB1 GLY 160 H -0.01 0.06 -0.06 -0.55 8.43 7.87 3h3iB1 GLY 160 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 3h3iB1 GLY 160 HA3 -0.09 0.21 0.64 -0.51 4.01 4.26 3h3iB1 PHE 161 H -0.23 0.00 -0.28 -0.55 8.34 7.28 3h3iB1 PHE 161 HA 0.02 0.23 0.63 -0.75 4.62 4.75 3h3iB1 PHE 161 HB2 0.02 -0.10 0.06 -0.04 3.15 3.08 3h3iB1 PHE 161 HB3 0.00 0.01 0.05 -0.04 3.06 3.08 3h3iB1 PHE 161 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 3h3iB1 PHE 161 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 3h3iB1 PHE 161 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 3h3iB1 PRO 162 HA 0.07 0.09 0.37 -0.51 4.44 4.46 3h3iB1 PRO 162 HB2 0.02 0.06 -0.04 -0.04 2.28 2.27 3h3iB1 PRO 162 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 3h3iB1 PRO 162 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 3h3iB1 PRO 162 HG3 0.05 0.08 0.09 -0.04 2.03 2.20 3h3iB1 PRO 162 HD2 0.15 0.07 0.27 -0.04 3.68 4.13 3h3iB1 PRO 162 HD3 0.12 0.29 0.22 -0.04 3.65 4.24 3h3iB1 ALA 163 H 0.05 0.09 -0.24 -0.55 8.40 7.76 3h3iB1 ALA 163 HA -0.08 0.13 0.46 -0.75 4.34 4.10 3h3iB1 ALA 163 HB3 -0.03 0.00 0.02 -0.04 1.41 1.37 3h3iB1 ASP 164 H 0.04 0.41 -0.46 -0.55 8.40 7.84 3h3iB1 ASP 164 HA -0.21 0.14 0.74 -0.75 4.63 4.54 3h3iB1 ASP 164 HB2 0.12 0.03 0.09 -0.04 2.71 2.91 3h3iB1 ASP 164 HB3 0.17 -0.03 0.18 -0.04 2.70 2.99 3h3iB1 ASP 165 H -0.17 0.37 -0.31 -0.55 8.40 7.74 3h3iB1 ASP 165 HA -0.54 0.08 0.75 -0.75 4.63 4.17 3h3iB1 ASP 165 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 3h3iB1 ASP 165 HB3 0.15 0.07 0.02 -0.04 2.70 2.90 3h3iB1 PHE 166 H -1.09 0.16 0.01 -0.55 8.34 6.87 3h3iB1 PHE 166 HA -0.31 0.27 0.72 -0.75 4.62 4.54 3h3iB1 PHE 166 HB2 -0.80 0.04 0.05 -0.04 3.15 2.40 3h3iB1 PHE 166 HB3 -0.25 0.01 0.08 -0.04 3.06 2.87 3h3iB1 PHE 166 HD2 -1.33 -0.02 -0.05 -0.04 7.28 5.83 3h3iB1 PHE 166 HE2 -0.38 0.00 -0.04 -0.04 7.38 6.92 3h3iB1 PHE 166 HZ -0.26 -0.01 -0.04 -0.04 7.32 6.97