============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 33.333 99.483 78.135 -99.200 -91.000 PHE 4 1.000 35.756 98.365 69.987 -99.200 -91.000 HIS 12 0.900 31.696 78.603 64.655 -99.200 -91.000 TYR 16 0.840 33.642 87.284 53.055 -99.200 -91.000 PHE 21 1.000 41.458 106.118 50.085 -99.200 -91.000 PHE 30 1.000 19.202 107.655 39.763 -99.200 -91.000 TRP 38 1.040 7.659 104.480 47.218 -99.200 -91.000 TRP6 38 1.020 6.466 106.491 47.685 -99.200 -91.000 PHE 41 1.000 6.655 109.106 52.014 -99.200 -91.000 PHE 46 1.000 -1.263 104.914 54.755 -99.200 -91.000 PHE 52 1.000 3.248 114.922 63.296 -99.200 -91.000 TYR 56 0.840 -3.885 121.692 58.143 -99.200 -91.000 TYR 59 0.840 -3.771 126.157 62.755 -99.200 -91.000 TRP 61 1.040 -13.953 122.884 64.360 -99.200 -91.000 TRP6 61 1.020 -13.869 123.413 66.657 -99.200 -91.000 PHE 66 1.000 -10.569 133.658 68.144 -99.200 -91.000 TYR 77 0.840 -26.422 144.444 66.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1iG1 GLY 1 HA2 -0.09 -0.03 0.14 -0.51 4.01 3.51 3h1iG1 GLY 1 HA3 -0.11 -0.09 0.19 -0.51 4.01 3.50 3h1iG1 ILE 2 H -0.12 0.10 0.07 -0.55 8.25 7.76 3h1iG1 ILE 2 HA -0.06 0.01 0.57 -0.75 4.18 3.94 3h1iG1 ILE 2 HB 0.00 0.01 -0.01 -0.04 1.89 1.85 3h1iG1 ILE 2 HG12 -0.05 -0.02 0.13 -0.04 1.49 1.51 3h1iG1 ILE 2 HG13 -0.07 0.03 0.12 -0.04 1.21 1.25 3h1iG1 ILE 2 HG23 0.01 -0.00 0.04 -0.04 0.93 0.93 3h1iG1 ILE 2 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 3h1iG1 HIS 3 H -0.04 0.09 0.23 -0.55 8.41 8.15 3h1iG1 HIS 3 HA -0.05 0.27 0.96 -0.75 4.63 5.05 3h1iG1 HIS 3 HB2 -0.23 0.00 0.11 -0.04 3.26 3.10 3h1iG1 HIS 3 HB3 -0.19 -0.07 0.07 -0.04 3.20 2.96 3h1iG1 HIS 3 HD2 -0.09 0.00 0.00 -0.04 6.97 6.84 3h1iG1 HIS 3 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 3h1iG1 PHE 4 H 0.11 0.05 0.07 -0.55 8.34 8.02 3h1iG1 PHE 4 HA 0.04 0.04 0.61 -0.75 4.62 4.55 3h1iG1 PHE 4 HB2 0.02 -0.03 0.20 -0.04 3.15 3.30 3h1iG1 PHE 4 HB3 0.01 0.06 0.07 -0.04 3.06 3.16 3h1iG1 PHE 4 HD2 0.02 -0.00 0.04 -0.04 7.28 7.29 3h1iG1 PHE 4 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 3h1iG1 PHE 4 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 3h1iG1 GLY 5 H 0.16 0.11 0.26 -0.55 8.43 8.41 3h1iG1 GLY 5 HA2 0.08 0.02 0.33 -0.51 4.01 3.94 3h1iG1 GLY 5 HA3 0.07 0.19 0.65 -0.51 4.01 4.41 3h1iG1 ASN 6 H 0.07 0.28 0.05 -0.55 8.53 8.38 3h1iG1 ASN 6 HA 0.03 0.16 0.69 -0.75 4.76 4.89 3h1iG1 ASN 6 HB2 0.06 0.03 0.09 -0.04 2.88 3.02 3h1iG1 ASN 6 HB3 0.03 0.01 0.00 -0.04 2.79 2.80 3h1iG1 ASN 6 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 3h1iG1 ASN 6 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 3h1iG1 LEU 7 H 0.05 0.13 0.17 -0.55 8.37 8.17 3h1iG1 LEU 7 HA -0.01 0.02 0.39 -0.75 4.35 4.00 3h1iG1 LEU 7 HB2 0.07 -0.05 0.03 -0.04 1.64 1.64 3h1iG1 LEU 7 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 3h1iG1 LEU 7 HG 0.01 0.20 0.24 -0.04 1.64 2.05 3h1iG1 LEU 7 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 3h1iG1 LEU 7 HD23 -0.13 0.00 0.02 -0.04 0.89 0.74 3h1iG1 ALA 8 H 0.03 0.17 -0.10 -0.55 8.40 7.95 3h1iG1 ALA 8 HA 0.00 0.11 0.41 -0.75 4.34 4.11 3h1iG1 ALA 8 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41 3h1iG1 ARG 9 H -0.00 0.16 0.15 -0.55 8.46 8.22 3h1iG1 ARG 9 HA -0.01 0.11 0.68 -0.75 4.34 4.36 3h1iG1 ARG 9 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 3h1iG1 ARG 9 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 3h1iG1 ARG 9 HG2 -0.03 -0.01 -0.22 -0.04 1.67 1.38 3h1iG1 ARG 9 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 3h1iG1 ARG 9 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 3h1iG1 ARG 9 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3h1iG1 VAL 10 H -0.03 0.27 0.17 -0.55 8.24 8.10 3h1iG1 VAL 10 HA -0.03 0.17 0.90 -0.75 4.13 4.41 3h1iG1 VAL 10 HB -0.02 0.00 -0.01 -0.04 2.12 2.06 3h1iG1 VAL 10 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 3h1iG1 VAL 10 HG23 -0.01 -0.00 -0.36 -0.04 0.95 0.54 3h1iG1 ARG 11 H -0.09 0.26 0.10 -0.55 8.46 8.19 3h1iG1 ARG 11 HA -0.25 0.15 0.96 -0.75 4.34 4.45 3h1iG1 ARG 11 HB2 -0.23 0.01 0.04 -0.04 1.90 1.68 3h1iG1 ARG 11 HB3 -1.07 0.01 -0.04 -0.04 1.80 0.66 3h1iG1 ARG 11 HG2 -0.22 0.03 0.00 -0.04 1.67 1.44 3h1iG1 ARG 11 HG3 -0.13 -0.04 -0.33 -0.04 1.67 1.14 3h1iG1 ARG 11 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 3h1iG1 ARG 11 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.05 3h1iG1 HIS 12 H -0.27 0.12 0.09 -0.55 8.41 7.81 3h1iG1 HIS 12 HA -0.01 -0.03 0.34 -0.75 4.63 4.18 3h1iG1 HIS 12 HB2 -0.00 0.17 0.27 -0.04 3.26 3.67 3h1iG1 HIS 12 HB3 -0.00 -0.01 0.09 -0.04 3.20 3.23 3h1iG1 HIS 12 HD2 -0.00 0.01 0.01 -0.04 6.97 6.95 3h1iG1 HIS 12 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 3h1iG1 ILE 13 H 0.00 0.18 -0.11 -0.55 8.25 7.78 3h1iG1 ILE 13 HA 0.02 0.13 0.66 -0.75 4.18 4.24 3h1iG1 ILE 13 HB -0.01 -0.07 -0.13 -0.04 1.89 1.63 3h1iG1 ILE 13 HG12 0.02 0.03 0.09 -0.04 1.49 1.59 3h1iG1 ILE 13 HG13 0.02 0.17 -0.58 -0.04 1.21 0.78 3h1iG1 ILE 13 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.68 3h1iG1 ILE 13 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 3h1iG1 ILE 14 H -0.03 0.20 0.07 -0.55 8.25 7.93 3h1iG1 ILE 14 HA -0.16 0.13 0.80 -0.75 4.18 4.19 3h1iG1 ILE 14 HB -0.14 0.01 0.06 -0.04 1.89 1.78 3h1iG1 ILE 14 HG12 -0.06 0.02 -0.09 -0.04 1.49 1.32 3h1iG1 ILE 14 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 3h1iG1 ILE 14 HG23 -0.50 0.01 -0.08 -0.04 0.93 0.32 3h1iG1 ILE 14 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 3h1iG1 THR 15 H -0.26 0.25 0.17 -0.55 8.28 7.89 3h1iG1 THR 15 HA -0.09 0.19 0.92 -0.75 4.39 4.65 3h1iG1 THR 15 HB -0.02 0.03 -0.10 -0.04 4.32 4.18 3h1iG1 THR 15 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.90 3h1iG1 TYR 16 H 0.25 0.26 0.14 -0.55 8.29 8.39 3h1iG1 TYR 16 HA 0.01 0.19 0.95 -0.75 4.56 4.95 3h1iG1 TYR 16 HB2 0.01 0.00 -0.01 -0.04 3.06 3.02 3h1iG1 TYR 16 HB3 0.01 0.03 0.04 -0.04 2.98 3.01 3h1iG1 TYR 16 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 3h1iG1 TYR 16 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 3h1iG1 SER 17 H 0.09 0.33 0.18 -0.55 8.46 8.51 3h1iG1 SER 17 HA 0.06 0.14 0.68 -0.75 4.49 4.61 3h1iG1 SER 17 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.85 3h1iG1 SER 17 HB3 0.03 0.06 0.01 -0.04 3.93 3.98 3h1iG1 LEU 18 H 0.03 0.21 0.11 -0.55 8.37 8.17 3h1iG1 LEU 18 HA 0.04 0.17 0.96 -0.75 4.35 4.77 3h1iG1 LEU 18 HB2 0.02 0.06 -0.06 -0.04 1.64 1.63 3h1iG1 LEU 18 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 3h1iG1 LEU 18 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 3h1iG1 LEU 18 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 3h1iG1 LEU 18 HD23 0.03 0.01 -0.20 -0.04 0.89 0.69 3h1iG1 SER 19 H 0.05 0.11 0.13 -0.55 8.46 8.20 3h1iG1 SER 19 HA 0.05 0.13 0.36 -0.75 4.49 4.27 3h1iG1 SER 19 HB2 0.09 0.07 0.14 -0.04 3.95 4.20 3h1iG1 SER 19 HB3 0.10 -0.02 0.10 -0.04 3.93 4.07 3h1iG1 PRO 20 HA -0.08 0.15 0.50 -0.51 4.44 4.50 3h1iG1 PRO 20 HB2 -0.49 0.00 0.04 -0.04 2.28 1.80 3h1iG1 PRO 20 HB3 -0.21 0.07 0.11 -0.04 2.02 1.95 3h1iG1 PRO 20 HG2 -0.10 0.04 0.08 -0.04 2.03 2.02 3h1iG1 PRO 20 HG3 -0.07 0.10 0.08 -0.04 2.03 2.10 3h1iG1 PRO 20 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 3h1iG1 PRO 20 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 3h1iG1 PHE 21 H 0.13 0.06 -0.28 -0.55 8.34 7.70 3h1iG1 PHE 21 HA 0.01 0.19 0.56 -0.75 4.62 4.62 3h1iG1 PHE 21 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.07 3h1iG1 PHE 21 HB3 0.00 0.03 0.09 -0.04 3.06 3.15 3h1iG1 PHE 21 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 3h1iG1 PHE 21 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 3h1iG1 PHE 21 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 3h1iG1 GLU 22 H 0.08 0.38 -0.51 -0.55 8.60 7.99 3h1iG1 GLU 22 HA 0.07 0.17 0.79 -0.75 4.29 4.56 3h1iG1 GLU 22 HB2 0.04 0.06 -0.06 -0.04 2.09 2.09 3h1iG1 GLU 22 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 3h1iG1 GLU 22 HG2 0.10 -0.13 -0.16 -0.04 2.34 2.12 3h1iG1 GLU 22 HG3 0.06 -0.07 0.01 -0.04 2.34 2.29 3h1iG1 GLN 23 H 0.01 0.23 -0.23 -0.55 8.47 7.94 3h1iG1 GLN 23 HA 0.01 0.20 1.09 -0.75 4.36 4.91 3h1iG1 GLN 23 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 3h1iG1 GLN 23 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.88 3h1iG1 GLN 23 HG2 -0.00 0.15 -0.08 -0.04 2.40 2.43 3h1iG1 GLN 23 HG3 -0.03 0.06 -0.02 -0.04 2.39 2.35 3h1iG1 GLN 23 HE21 -0.00 -0.07 0.00 -0.04 6.97 6.86 3h1iG1 GLN 23 HE22 -0.00 0.31 -0.08 -0.04 7.69 7.87 3h1iG1 ARG 24 H 0.00 0.07 0.11 -0.55 8.46 8.10 3h1iG1 ARG 24 HA -0.00 0.08 0.50 -0.75 4.34 4.16 3h1iG1 ARG 24 HB2 0.00 -0.01 0.11 -0.04 1.90 1.97 3h1iG1 ARG 24 HB3 0.00 -0.06 -0.16 -0.04 1.80 1.54 3h1iG1 ARG 24 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 3h1iG1 ARG 24 HG3 0.01 0.07 -0.03 -0.04 1.67 1.69 3h1iG1 ARG 24 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 3h1iG1 ARG 24 HD3 0.01 0.04 0.02 -0.04 3.22 3.26 3h1iG1 ALA 25 H -0.01 0.09 0.13 -0.55 8.40 8.06 3h1iG1 ALA 25 HA -0.04 0.13 0.42 -0.75 4.34 4.10 3h1iG1 ALA 25 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 3h1iG1 ILE 26 H -0.01 0.05 -0.10 -0.55 8.25 7.64 3h1iG1 ILE 26 HA -0.02 0.26 0.78 -0.75 4.18 4.45 3h1iG1 ILE 26 HB -0.03 -0.07 0.22 -0.04 1.89 1.96 3h1iG1 ILE 26 HG12 -0.02 0.10 -0.11 -0.04 1.49 1.42 3h1iG1 ILE 26 HG13 -0.02 -0.18 -0.29 -0.04 1.21 0.68 3h1iG1 ILE 26 HG23 -0.04 0.01 0.01 -0.04 0.93 0.87 3h1iG1 ILE 26 HD13 -0.02 0.00 0.00 -0.04 0.88 0.82 3h1iG1 PRO 27 HA 0.00 0.01 0.59 -0.51 4.44 4.53 3h1iG1 PRO 27 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 3h1iG1 PRO 27 HB3 0.00 -0.03 0.00 -0.04 2.02 1.96 3h1iG1 PRO 27 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.96 3h1iG1 PRO 27 HG3 -0.00 0.12 -0.02 -0.04 2.03 2.08 3h1iG1 PRO 27 HD2 -0.01 0.18 0.00 -0.04 3.68 3.81 3h1iG1 PRO 27 HD3 -0.01 0.33 -0.70 -0.04 3.65 3.23 3h1iG1 ASN 28 H 0.03 0.15 0.16 -0.55 8.53 8.32 3h1iG1 ASN 28 HA 0.06 -0.00 0.36 -0.75 4.76 4.43 3h1iG1 ASN 28 HB2 0.02 0.16 0.11 -0.04 2.88 3.13 3h1iG1 ASN 28 HB3 0.04 -0.08 0.13 -0.04 2.79 2.84 3h1iG1 ASN 28 HD21 0.02 0.05 -0.08 -0.04 7.03 6.97 3h1iG1 ASN 28 HD22 0.02 0.06 -0.12 -0.04 7.74 7.65 3h1iG1 ILE 29 H -0.03 0.00 -0.13 -0.55 8.25 7.55 3h1iG1 ILE 29 HA -0.14 0.12 0.25 -0.75 4.18 3.66 3h1iG1 ILE 29 HB -0.64 -0.02 -0.01 -0.04 1.89 1.19 3h1iG1 ILE 29 HG12 -0.10 0.03 0.07 -0.04 1.49 1.45 3h1iG1 ILE 29 HG13 -0.08 0.28 0.02 -0.04 1.21 1.39 3h1iG1 ILE 29 HG23 -0.29 0.01 0.06 -0.04 0.93 0.67 3h1iG1 ILE 29 HD13 0.04 0.03 0.11 -0.04 0.88 1.03 3h1iG1 PHE 30 H 0.11 -0.09 -0.49 -0.55 8.34 7.32 3h1iG1 PHE 30 HA 0.01 0.22 0.90 -0.75 4.62 5.00 3h1iG1 PHE 30 HB2 0.00 -0.15 0.13 -0.04 3.15 3.09 3h1iG1 PHE 30 HB3 -0.00 0.09 -0.03 -0.04 3.06 3.08 3h1iG1 PHE 30 HD2 -0.00 -0.02 -0.01 -0.04 7.28 7.20 3h1iG1 PHE 30 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 3h1iG1 PHE 30 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 3h1iG1 SER 31 H 0.21 0.02 0.05 -0.55 8.46 8.20 3h1iG1 SER 31 HA 0.08 0.07 0.33 -0.75 4.49 4.22 3h1iG1 SER 31 HB2 0.05 0.08 0.03 -0.04 3.95 4.07 3h1iG1 SER 31 HB3 0.07 -0.01 0.14 -0.04 3.93 4.09 3h1iG1 ASP 32 H 0.05 0.11 -0.55 -0.55 8.40 7.46 3h1iG1 ASP 32 HA 0.04 0.16 0.88 -0.75 4.63 4.95 3h1iG1 ASP 32 HB2 0.03 -0.08 -0.05 -0.04 2.71 2.57 3h1iG1 ASP 32 HB3 0.02 0.07 0.16 -0.04 2.70 2.91 3h1iG1 ALA 33 H -0.00 0.51 0.05 -0.55 8.40 8.41 3h1iG1 ALA 33 HA 0.00 -0.00 0.29 -0.75 4.34 3.88 3h1iG1 ALA 33 HB3 -0.06 0.12 0.17 -0.04 1.41 1.60 3h1iG1 LEU 34 H -0.06 0.45 0.19 -0.55 8.37 8.41 3h1iG1 LEU 34 HA 0.04 -0.06 0.40 -0.75 4.35 3.98 3h1iG1 LEU 34 HB2 0.05 0.10 0.16 -0.04 1.64 1.90 3h1iG1 LEU 34 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 3h1iG1 LEU 34 HG -0.17 0.41 0.34 -0.04 1.64 2.17 3h1iG1 LEU 34 HD13 -0.09 -0.04 0.03 -0.04 0.93 0.79 3h1iG1 LEU 34 HD23 -0.05 -0.03 0.08 -0.04 0.89 0.85 3h1iG1 PRO 35 HA 0.15 -0.07 0.40 -0.51 4.44 4.42 3h1iG1 PRO 35 HB2 0.07 0.18 0.09 -0.04 2.28 2.59 3h1iG1 PRO 35 HB3 0.09 -0.06 0.08 -0.04 2.02 2.09 3h1iG1 PRO 35 HG2 0.07 0.21 -0.19 -0.04 2.03 2.08 3h1iG1 PRO 35 HG3 0.08 -0.12 -0.01 -0.04 2.03 1.94 3h1iG1 PRO 35 HD2 0.05 0.10 -1.04 -0.04 3.68 2.75 3h1iG1 PRO 35 HD3 0.07 -0.03 -0.01 -0.04 3.65 3.64 3h1iG1 ASN 36 H 0.07 0.79 -0.00 -0.55 8.53 8.85 3h1iG1 ASN 36 HA 0.07 -0.04 0.52 -0.75 4.76 4.56 3h1iG1 ASN 36 HB2 0.05 0.19 0.15 -0.04 2.88 3.22 3h1iG1 ASN 36 HB3 0.04 -0.09 0.02 -0.04 2.79 2.72 3h1iG1 ASN 36 HD21 0.03 -0.09 0.03 -0.04 7.03 6.95 3h1iG1 ASN 36 HD22 0.03 0.23 -0.00 -0.04 7.74 7.96 3h1iG1 VAL 37 H 0.10 0.49 -0.06 -0.55 8.24 8.22 3h1iG1 VAL 37 HA 0.10 -0.02 0.43 -0.75 4.13 3.89 3h1iG1 VAL 37 HB 0.16 0.06 0.16 -0.04 2.12 2.46 3h1iG1 VAL 37 HG13 0.13 -0.02 -0.00 -0.04 0.97 1.03 3h1iG1 VAL 37 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 3h1iG1 TRP 38 H 0.31 0.55 -0.13 -0.55 7.97 8.16 3h1iG1 TRP 38 HA 0.04 -0.03 0.40 -0.75 4.62 4.28 3h1iG1 TRP 38 HB2 0.00 -0.05 0.06 -0.04 3.23 3.20 3h1iG1 TRP 38 HB3 0.00 0.21 0.19 -0.04 3.23 3.59 3h1iG1 TRP 38 HD1 -0.03 0.03 -0.04 -0.04 7.22 7.14 3h1iG1 TRP 38 HE1 -0.06 0.00 -0.03 -0.04 10.20 10.07 3h1iG1 TRP 38 HE3 -0.11 -0.00 0.01 -0.04 7.59 7.45 3h1iG1 TRP 38 HZ2 -0.14 0.01 -0.01 -0.04 7.44 7.26 3h1iG1 TRP 38 HZ3 -0.54 0.00 -0.01 -0.04 7.13 6.54 3h1iG1 TRP 38 HH2 -0.30 0.01 -0.01 -0.04 7.19 6.84 3h1iG1 ARG 39 H 0.17 0.76 0.08 -0.55 8.46 8.92 3h1iG1 ARG 39 HA -0.11 -0.05 0.36 -0.75 4.34 3.78 3h1iG1 ARG 39 HB2 0.07 0.11 0.18 -0.04 1.90 2.22 3h1iG1 ARG 39 HB3 0.03 0.09 0.18 -0.04 1.80 2.06 3h1iG1 ARG 39 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 3h1iG1 ARG 39 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 3h1iG1 ARG 39 HD2 0.02 -0.02 0.00 -0.04 3.22 3.17 3h1iG1 ARG 39 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 3h1iG1 ARG 40 H 0.03 0.79 -0.18 -0.55 8.46 8.55 3h1iG1 ARG 40 HA -0.01 -0.03 0.42 -0.75 4.34 3.98 3h1iG1 ARG 40 HB2 0.06 0.09 0.23 -0.04 1.90 2.23 3h1iG1 ARG 40 HB3 0.02 -0.07 0.02 -0.04 1.80 1.72 3h1iG1 ARG 40 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 3h1iG1 ARG 40 HG3 0.03 0.30 0.07 -0.04 1.67 2.03 3h1iG1 ARG 40 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3h1iG1 ARG 40 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 3h1iG1 PHE 41 H 0.14 0.63 0.10 -0.55 8.34 8.65 3h1iG1 PHE 41 HA -0.09 -0.07 0.40 -0.75 4.62 4.09 3h1iG1 PHE 41 HB2 -0.00 -0.01 0.17 -0.04 3.15 3.27 3h1iG1 PHE 41 HB3 -0.18 0.12 0.27 -0.04 3.06 3.23 3h1iG1 PHE 41 HD2 0.01 -0.02 -0.24 -0.04 7.28 6.99 3h1iG1 PHE 41 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.35 3h1iG1 PHE 41 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.31 3h1iG1 SER 42 H -0.56 0.78 -0.14 -0.55 8.46 8.00 3h1iG1 SER 42 HA -0.52 -0.08 0.37 -0.75 4.49 3.51 3h1iG1 SER 42 HB2 -0.51 0.26 0.17 -0.04 3.95 3.83 3h1iG1 SER 42 HB3 -0.29 -0.04 0.05 -0.04 3.93 3.61 3h1iG1 SER 43 H -0.12 0.45 0.12 -0.55 8.46 8.36 3h1iG1 SER 43 HA -0.01 -0.05 0.39 -0.75 4.49 4.07 3h1iG1 SER 43 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 3h1iG1 SER 43 HB3 -0.04 -0.03 0.18 -0.04 3.93 4.00 3h1iG1 GLN 44 H 0.01 0.49 -0.49 -0.55 8.47 7.94 3h1iG1 GLN 44 HA 0.01 0.09 0.79 -0.75 4.36 4.49 3h1iG1 GLN 44 HB2 0.00 0.18 0.08 -0.04 2.15 2.38 3h1iG1 GLN 44 HB3 -0.03 -0.12 -0.01 -0.04 2.02 1.82 3h1iG1 GLN 44 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.33 3h1iG1 GLN 44 HG3 -0.02 -0.04 -0.03 -0.04 2.39 2.25 3h1iG1 GLN 44 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.90 3h1iG1 GLN 44 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3h1iG1 VAL 45 H 0.09 0.80 0.29 -0.55 8.24 8.87 3h1iG1 VAL 45 HA -0.07 -0.10 0.48 -0.75 4.13 3.69 3h1iG1 VAL 45 HB 0.41 0.10 0.16 -0.04 2.12 2.75 3h1iG1 VAL 45 HG13 -0.26 0.14 0.05 -0.04 0.97 0.86 3h1iG1 VAL 45 HG23 -0.05 -0.03 0.02 -0.04 0.95 0.85 3h1iG1 PHE 46 H 0.13 0.32 -0.27 -0.55 8.34 7.96 3h1iG1 PHE 46 HA -0.01 0.06 0.49 -0.75 4.62 4.40 3h1iG1 PHE 46 HB2 -0.03 0.10 0.03 -0.04 3.15 3.21 3h1iG1 PHE 46 HB3 -0.03 -0.00 0.12 -0.04 3.06 3.11 3h1iG1 PHE 46 HD2 -0.03 0.06 0.02 -0.04 7.28 7.29 3h1iG1 PHE 46 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 3h1iG1 PHE 46 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 3h1iG1 LYS 47 H -0.00 0.47 -0.41 -0.55 8.42 7.93 3h1iG1 LYS 47 HA 0.00 0.15 0.91 -0.75 4.32 4.63 3h1iG1 LYS 47 HB2 -0.02 0.10 0.20 -0.04 1.87 2.10 3h1iG1 LYS 47 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.71 3h1iG1 LYS 47 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3h1iG1 LYS 47 HG3 0.04 0.02 -0.10 -0.04 1.46 1.38 3h1iG1 LYS 47 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 3h1iG1 LYS 47 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 3h1iG1 LYS 47 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 3h1iG1 LYS 47 HE3 0.01 0.16 0.05 -0.04 2.99 3.17 3h1iG1 VAL 48 H -0.09 0.36 0.16 -0.55 8.24 8.12 3h1iG1 VAL 48 HA -0.28 0.10 0.60 -0.75 4.13 3.79 3h1iG1 VAL 48 HB -0.13 -0.05 0.19 -0.04 2.12 2.08 3h1iG1 VAL 48 HG13 -0.24 -0.01 -0.11 -0.04 0.97 0.57 3h1iG1 VAL 48 HG23 -0.10 0.02 0.03 -0.04 0.95 0.85 3h1iG1 ALA 49 H -0.14 0.23 0.20 -0.55 8.40 8.15 3h1iG1 ALA 49 HA -0.03 -0.08 0.36 -0.75 4.34 3.83 3h1iG1 ALA 49 HB3 -0.10 0.03 0.13 -0.04 1.41 1.43 3h1iG1 PRO 50 HA -0.01 -0.04 0.33 -0.51 4.44 4.21 3h1iG1 PRO 50 HB2 -0.04 0.14 0.04 -0.04 2.28 2.38 3h1iG1 PRO 50 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 3h1iG1 PRO 50 HG2 0.04 0.40 -0.14 -0.04 2.03 2.29 3h1iG1 PRO 50 HG3 0.03 -0.06 0.01 -0.04 2.03 1.97 3h1iG1 PRO 50 HD2 -0.10 0.02 -0.94 -0.04 3.68 2.62 3h1iG1 PRO 50 HD3 -0.14 0.19 0.04 -0.04 3.65 3.70 3h1iG1 PRO 51 HA 0.02 -0.02 0.41 -0.51 4.44 4.34 3h1iG1 PRO 51 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.22 3h1iG1 PRO 51 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 3h1iG1 PRO 51 HG2 -0.43 0.02 0.15 -0.04 2.03 1.72 3h1iG1 PRO 51 HG3 -0.20 0.03 0.13 -0.04 2.03 1.96 3h1iG1 PRO 51 HD2 -0.16 0.31 -0.26 -0.04 3.68 3.52 3h1iG1 PRO 51 HD3 -0.08 0.07 0.11 -0.04 3.65 3.71 3h1iG1 PHE 52 H -0.13 0.37 -0.11 -0.55 8.34 7.92 3h1iG1 PHE 52 HA 0.02 -0.03 0.40 -0.75 4.62 4.25 3h1iG1 PHE 52 HB2 -0.02 0.11 0.15 -0.04 3.15 3.35 3h1iG1 PHE 52 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.97 3h1iG1 PHE 52 HD2 -0.02 -0.04 -0.03 -0.04 7.28 7.14 3h1iG1 PHE 52 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.28 3h1iG1 PHE 52 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 3h1iG1 LEU 53 H 0.14 0.77 -0.00 -0.55 8.37 8.73 3h1iG1 LEU 53 HA 0.10 -0.08 0.36 -0.75 4.35 3.98 3h1iG1 LEU 53 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 3h1iG1 LEU 53 HB3 0.05 0.24 0.14 -0.04 1.64 2.03 3h1iG1 LEU 53 HG 0.10 -0.04 -0.23 -0.04 1.64 1.43 3h1iG1 LEU 53 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3h1iG1 LEU 53 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3h1iG1 GLY 54 H 0.09 0.68 -0.12 -0.55 8.43 8.54 3h1iG1 GLY 54 HA2 0.08 -0.07 0.38 -0.51 4.01 3.88 3h1iG1 GLY 54 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 3h1iG1 ALA 55 H 0.15 0.69 -0.01 -0.55 8.40 8.68 3h1iG1 ALA 55 HA 0.10 -0.04 0.41 -0.75 4.34 4.05 3h1iG1 ALA 55 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 3h1iG1 TYR 56 H 0.26 0.60 0.09 -0.55 8.29 8.68 3h1iG1 TYR 56 HA 0.18 -0.05 0.36 -0.75 4.56 4.30 3h1iG1 TYR 56 HB2 0.08 -0.00 0.12 -0.04 3.06 3.22 3h1iG1 TYR 56 HB3 0.09 0.25 0.16 -0.04 2.98 3.45 3h1iG1 TYR 56 HD2 0.10 0.02 -0.05 -0.04 7.15 7.19 3h1iG1 TYR 56 HE2 0.10 -0.00 -0.01 -0.04 6.85 6.89 3h1iG1 LEU 57 H 0.25 0.53 -0.38 -0.55 8.37 8.22 3h1iG1 LEU 57 HA 0.06 -0.06 0.51 -0.75 4.35 4.11 3h1iG1 LEU 57 HB2 0.08 0.15 0.26 -0.04 1.64 2.10 3h1iG1 LEU 57 HB3 0.09 -0.10 0.10 -0.04 1.64 1.70 3h1iG1 LEU 57 HG 0.20 0.43 0.12 -0.04 1.64 2.34 3h1iG1 LEU 57 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 3h1iG1 LEU 57 HD23 0.25 -0.05 0.01 -0.04 0.89 1.06 3h1iG1 LEU 58 H 0.08 0.50 0.21 -0.55 8.37 8.61 3h1iG1 LEU 58 HA 0.09 -0.10 0.36 -0.75 4.35 3.94 3h1iG1 LEU 58 HB2 -0.00 -0.03 0.18 -0.04 1.64 1.75 3h1iG1 LEU 58 HB3 0.08 0.13 0.21 -0.04 1.64 2.02 3h1iG1 LEU 58 HG 0.10 0.00 -0.12 -0.04 1.64 1.59 3h1iG1 LEU 58 HD13 0.07 -0.03 0.15 -0.04 0.93 1.07 3h1iG1 LEU 58 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3h1iG1 TYR 59 H 0.14 0.39 -1.07 -0.55 8.29 7.20 3h1iG1 TYR 59 HA 0.02 0.01 0.58 -0.75 4.56 4.42 3h1iG1 TYR 59 HB2 -0.02 -0.08 -0.04 -0.04 3.06 2.88 3h1iG1 TYR 59 HB3 -0.14 0.22 0.19 -0.04 2.98 3.21 3h1iG1 TYR 59 HD2 -0.17 0.00 0.03 -0.04 7.15 6.97 3h1iG1 TYR 59 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.74 3h1iG1 SER 60 H -0.29 0.80 0.38 -0.55 8.46 8.80 3h1iG1 SER 60 HA -0.59 -0.04 0.41 -0.75 4.49 3.51 3h1iG1 SER 60 HB2 -0.18 0.05 0.33 -0.04 3.95 4.11 3h1iG1 SER 60 HB3 -0.14 -0.06 0.04 -0.04 3.93 3.73 3h1iG1 TRP 61 H 0.15 0.78 -0.00 -0.55 7.97 8.35 3h1iG1 TRP 61 HA -0.06 -0.04 0.32 -0.75 4.62 4.08 3h1iG1 TRP 61 HB2 -0.03 -0.01 0.00 -0.04 3.23 3.15 3h1iG1 TRP 61 HB3 -0.03 0.01 0.06 -0.04 3.23 3.23 3h1iG1 TRP 61 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.15 3h1iG1 TRP 61 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.13 3h1iG1 TRP 61 HE3 -0.01 0.00 0.09 -0.04 7.59 7.63 3h1iG1 TRP 61 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.38 3h1iG1 TRP 61 HZ3 0.00 0.02 0.02 -0.04 7.13 7.13 3h1iG1 TRP 61 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 3h1iG1 GLY 62 H 0.59 0.39 -0.09 -0.55 8.43 8.78 3h1iG1 GLY 62 HA2 -0.55 -0.06 0.34 -0.51 4.01 3.22 3h1iG1 GLY 62 HA3 0.16 0.10 0.34 -0.51 4.01 4.10 3h1iG1 THR 63 H -0.16 0.75 -0.26 -0.55 8.28 8.05 3h1iG1 THR 63 HA -0.07 -0.04 0.45 -0.75 4.39 3.97 3h1iG1 THR 63 HB -0.46 0.23 0.24 -0.04 4.32 4.28 3h1iG1 THR 63 HG23 -0.18 -0.04 -0.11 -0.04 1.22 0.86 3h1iG1 GLN 64 H -0.23 0.80 0.11 -0.55 8.47 8.61 3h1iG1 GLN 64 HA -0.12 -0.02 0.52 -0.75 4.36 3.98 3h1iG1 GLN 64 HB2 -0.21 0.14 0.22 -0.04 2.15 2.26 3h1iG1 GLN 64 HB3 -0.16 -0.07 0.00 -0.04 2.02 1.75 3h1iG1 GLN 64 HG2 -0.10 -0.05 0.04 -0.04 2.40 2.25 3h1iG1 GLN 64 HG3 -0.14 0.04 0.07 -0.04 2.39 2.31 3h1iG1 GLN 64 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.84 3h1iG1 GLN 64 HE22 -0.11 0.01 0.01 -0.04 7.69 7.56 3h1iG1 GLU 65 H -0.56 0.65 0.12 -0.55 8.60 8.26 3h1iG1 GLU 65 HA -0.31 -0.03 0.36 -0.75 4.29 3.55 3h1iG1 GLU 65 HB2 -1.09 -0.05 0.05 -0.04 2.09 0.96 3h1iG1 GLU 65 HB3 -1.18 0.09 0.01 -0.04 1.99 0.88 3h1iG1 GLU 65 HG2 -0.68 -0.03 -0.06 -0.04 2.34 1.53 3h1iG1 GLU 65 HG3 -0.31 0.05 -0.34 -0.04 2.34 1.70 3h1iG1 PHE 66 H -0.10 0.43 -0.68 -0.55 8.34 7.44 3h1iG1 PHE 66 HA -0.14 -0.00 0.48 -0.75 4.62 4.21 3h1iG1 PHE 66 HB2 -0.13 0.06 0.14 -0.04 3.15 3.18 3h1iG1 PHE 66 HB3 -0.13 0.27 0.25 -0.04 3.06 3.40 3h1iG1 PHE 66 HD2 -0.06 0.02 0.03 -0.04 7.28 7.22 3h1iG1 PHE 66 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 3h1iG1 PHE 66 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.21 3h1iG1 GLU 67 H -0.03 0.48 0.16 -0.55 8.60 8.67 3h1iG1 GLU 67 HA -0.29 -0.02 0.39 -0.75 4.29 3.62 3h1iG1 GLU 67 HB2 -0.09 0.10 0.29 -0.04 2.09 2.35 3h1iG1 GLU 67 HB3 -0.10 -0.08 0.03 -0.04 1.99 1.80 3h1iG1 GLU 67 HG2 0.01 0.16 0.14 -0.04 2.34 2.60 3h1iG1 GLU 67 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.24 3h1iG1 ARG 68 H -0.14 0.58 -0.32 -0.55 8.46 8.03 3h1iG1 ARG 68 HA -0.10 -0.01 0.50 -0.75 4.34 3.98 3h1iG1 ARG 68 HB2 -0.12 -0.02 0.01 -0.04 1.90 1.74 3h1iG1 ARG 68 HB3 -0.12 0.13 0.05 -0.04 1.80 1.83 3h1iG1 ARG 68 HG2 -0.07 0.02 -0.03 -0.04 1.67 1.55 3h1iG1 ARG 68 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.54 3h1iG1 ARG 68 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 3h1iG1 ARG 68 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.04 3h1iG1 LEU 69 H -0.15 0.44 -0.19 -0.55 8.37 7.92 3h1iG1 LEU 69 HA -0.09 0.02 0.41 -0.75 4.35 3.93 3h1iG1 LEU 69 HB2 -0.12 0.15 0.20 -0.04 1.64 1.82 3h1iG1 LEU 69 HB3 -0.06 -0.10 0.18 -0.04 1.64 1.61 3h1iG1 LEU 69 HG -0.09 0.44 0.22 -0.04 1.64 2.17 3h1iG1 LEU 69 HD13 0.00 -0.05 0.03 -0.04 0.93 0.87 3h1iG1 LEU 69 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.74 3h1iG1 LYS 70 H -0.20 0.16 -0.92 -0.55 8.42 6.90 3h1iG1 LYS 70 HA -0.18 0.04 0.67 -0.75 4.32 4.10 3h1iG1 LYS 70 HB2 -0.21 0.31 0.18 -0.04 1.87 2.11 3h1iG1 LYS 70 HB3 -0.17 -0.11 -0.01 -0.04 1.79 1.46 3h1iG1 LYS 70 HG2 -0.68 0.12 -0.13 -0.04 1.46 0.72 3h1iG1 LYS 70 HG3 -0.43 -0.08 -0.01 -0.04 1.46 0.90 3h1iG1 LYS 70 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.43 3h1iG1 LYS 70 HD3 -0.28 0.04 -0.01 -0.04 1.68 1.38 3h1iG1 LYS 70 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.76 3h1iG1 LYS 70 HE3 -0.75 0.01 -0.06 -0.04 2.99 2.15 3h1iG1 ARG 71 H -0.11 0.23 0.04 -0.55 8.46 8.07 3h1iG1 ARG 71 HA -0.05 -0.07 0.44 -0.75 4.34 3.90 3h1iG1 ARG 71 HB2 -0.05 0.10 0.09 -0.04 1.90 1.99 3h1iG1 ARG 71 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.78 3h1iG1 ARG 71 HG2 -0.09 0.25 0.27 -0.04 1.67 2.06 3h1iG1 ARG 71 HG3 -0.06 -0.08 0.09 -0.04 1.67 1.58 3h1iG1 ARG 71 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.12 3h1iG1 ARG 71 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 3h1iG1 LYS 72 H -0.01 0.03 0.18 -0.55 8.42 8.07 3h1iG1 LYS 72 HA 0.00 0.20 0.65 -0.75 4.32 4.42 3h1iG1 LYS 72 HB2 0.14 -0.05 0.00 -0.04 1.87 1.93 3h1iG1 LYS 72 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 3h1iG1 LYS 72 HG2 0.03 -0.02 0.10 -0.04 1.46 1.53 3h1iG1 LYS 72 HG3 0.08 -0.04 -0.21 -0.04 1.46 1.24 3h1iG1 LYS 72 HD2 0.19 -0.01 -0.08 -0.04 1.69 1.75 3h1iG1 LYS 72 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 3h1iG1 LYS 72 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 3h1iG1 LYS 72 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 3h1iG1 ASN 73 H -0.03 0.18 0.11 -0.55 8.53 8.25 3h1iG1 ASN 73 HA -0.02 0.22 0.71 -0.75 4.76 4.90 3h1iG1 ASN 73 HB2 -0.05 0.15 0.07 -0.04 2.88 3.00 3h1iG1 ASN 73 HB3 -0.09 -0.03 0.21 -0.04 2.79 2.83 3h1iG1 ASN 73 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.95 3h1iG1 ASN 73 HD22 -0.03 0.11 0.05 -0.04 7.74 7.83 3h1iG1 PRO 74 HA 0.13 0.04 0.30 -0.51 4.44 4.40 3h1iG1 PRO 74 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 3h1iG1 PRO 74 HB3 0.05 0.06 0.11 -0.04 2.02 2.19 3h1iG1 PRO 74 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 3h1iG1 PRO 74 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 3h1iG1 PRO 74 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 3h1iG1 PRO 74 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 3h1iG1 ALA 75 H -0.05 0.06 -0.95 -0.55 8.40 6.91 3h1iG1 ALA 75 HA -0.04 0.08 0.56 -0.75 4.34 4.19 3h1iG1 ALA 75 HB3 -0.05 0.02 0.05 -0.04 1.41 1.40 3h1iG1 ASP 76 H -0.32 0.48 -0.15 -0.55 8.40 7.86 3h1iG1 ASP 76 HA -0.24 0.16 0.76 -0.75 4.63 4.55 3h1iG1 ASP 76 HB2 -0.99 0.04 0.08 -0.04 2.71 1.80 3h1iG1 ASP 76 HB3 -0.66 -0.01 0.09 -0.04 2.70 2.08 3h1iG1 TYR 77 H -0.19 0.26 -0.15 -0.55 8.29 7.66 3h1iG1 TYR 77 HA -0.01 0.18 0.99 -0.75 4.56 4.97 3h1iG1 TYR 77 HB2 -0.01 0.09 0.04 -0.04 3.06 3.15 3h1iG1 TYR 77 HB3 -0.01 -0.01 0.16 -0.04 2.98 3.08 3h1iG1 TYR 77 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 3h1iG1 TYR 77 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 3h1iG1 GLU 78 H -0.00 0.16 -0.08 -0.55 8.60 8.13 3h1iG1 GLU 78 HA 0.04 0.15 0.50 -0.75 4.29 4.23 3h1iG1 GLU 78 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 3h1iG1 GLU 78 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 3h1iG1 GLU 78 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3h1iG1 GLU 78 HG3 0.01 0.12 0.10 -0.04 2.34 2.52 3h1iG1 ASN 79 H 0.03 -0.10 -0.70 -0.55 8.53 7.22 3h1iG1 ASN 79 HA 0.01 0.19 0.74 -0.75 4.76 4.94 3h1iG1 ASN 79 HB2 0.01 0.01 -0.08 -0.04 2.88 2.79 3h1iG1 ASN 79 HB3 0.01 -0.01 0.00 -0.04 2.79 2.75 3h1iG1 ASN 79 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 3h1iG1 ASN 79 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 3h1iG1 ASP 80 H 0.07 0.00 -0.20 -0.55 8.40 7.72 3h1iG1 ASP 80 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 3h1iG1 ASP 80 HB2 0.12 0.21 0.19 -0.04 2.71 3.19 3h1iG1 ASP 80 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 3h1iG1 GLN 81 H 0.02 0.04 0.08 -0.55 8.47 8.06 3h1iG1 GLN 81 HA 0.01 0.24 0.63 -0.75 4.36 4.49 3h1iG1 GLN 81 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 3h1iG1 GLN 81 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3h1iG1 GLN 81 HG2 0.01 0.18 -0.28 -0.04 2.40 2.27 3h1iG1 GLN 81 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 3h1iG1 GLN 81 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 3h1iG1 GLN 81 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65