============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 44 0.900 -118.256-103.252 -68.013 -99.200 -91.000 PHE 51 1.000 -118.677 -95.667 -60.594 -99.200 -91.000 TYR 57 0.840 -113.690 -99.917 -46.584 -99.200 -91.000 TRP 61 1.040 -124.062 -94.206 -49.803 -99.200 -91.000 TRP6 61 1.020 -124.895 -94.939 -51.882 -99.200 -91.000 PHE 82 1.000 -112.233 -83.836 -70.072 -99.200 -91.000 TYR 93 0.840 -98.179 -59.541 -70.881 -99.200 -91.000 PHE 108 1.000 -92.497 -62.510 -65.770 -99.200 -91.000 HIS 110 0.900 -86.683 -65.191 -68.028 -99.200 -91.000 HIS 114 0.900 -95.515 -75.192 -68.165 -99.200 -91.000 TYR 150 0.840 -95.234 -69.749 -66.467 -99.200 -91.000 TYR 156 0.840 -104.990 -51.623 -58.949 -99.200 -91.000 TYR 163 0.840 -108.548 -70.387 -66.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1nG1 SER 1 HA -0.31 -0.03 0.17 -0.75 4.49 3.56 3i1nG1 SER 1 HB2 -0.35 0.04 -0.02 -0.04 3.95 3.57 3i1nG1 SER 1 HB3 -0.46 -0.02 0.07 -0.04 3.93 3.48 3i1nG1 ARG 2 H -0.16 0.18 0.04 -0.55 8.46 7.97 3i1nG1 ARG 2 HA -0.06 0.07 0.36 -0.75 4.34 3.95 3i1nG1 ARG 2 HB2 -0.07 0.14 -0.29 -0.04 1.90 1.64 3i1nG1 ARG 2 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 3i1nG1 ARG 2 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.54 3i1nG1 ARG 2 HG3 -0.07 0.01 -0.06 -0.04 1.67 1.51 3i1nG1 ARG 2 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 3i1nG1 ARG 2 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.15 3i1nG1 VAL 3 H -0.02 0.95 0.20 -0.55 8.24 8.82 3i1nG1 VAL 3 HA -0.01 0.14 0.58 -0.75 4.13 4.09 3i1nG1 VAL 3 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 3i1nG1 VAL 3 HG13 0.00 0.07 0.15 -0.04 0.97 1.15 3i1nG1 VAL 3 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 3i1nG1 ALA 4 H 0.07 0.21 -0.15 -0.55 8.40 7.99 3i1nG1 ALA 4 HA 0.02 0.17 0.46 -0.75 4.34 4.24 3i1nG1 ALA 4 HB3 0.31 -0.02 -0.18 -0.04 1.41 1.48 3i1nG1 LYS 5 H 0.10 -0.11 -0.47 -0.55 8.42 7.39 3i1nG1 LYS 5 HA 0.22 0.16 0.31 -0.75 4.32 4.26 3i1nG1 LYS 5 HB2 0.01 -0.03 -0.04 -0.04 1.87 1.77 3i1nG1 LYS 5 HB3 0.07 0.05 0.12 -0.04 1.79 1.99 3i1nG1 LYS 5 HG2 0.29 0.09 -0.01 -0.04 1.46 1.80 3i1nG1 LYS 5 HG3 -0.17 -0.26 0.06 -0.04 1.46 1.06 3i1nG1 LYS 5 HD2 0.02 0.07 0.04 -0.04 1.69 1.79 3i1nG1 LYS 5 HD3 -0.29 0.01 0.04 -0.04 1.68 1.39 3i1nG1 LYS 5 HE2 -0.11 -0.02 0.06 -0.04 2.99 2.88 3i1nG1 LYS 5 HE3 -0.10 0.06 0.03 -0.04 2.99 2.94 3i1nG1 ALA 6 H 0.08 0.13 -1.38 -0.55 8.40 6.69 3i1nG1 ALA 6 HA 0.05 0.06 0.63 -0.75 4.34 4.33 3i1nG1 ALA 6 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 3i1nG1 PRO 7 HA 0.08 0.11 0.40 -0.51 4.44 4.52 3i1nG1 PRO 7 HB2 0.04 -0.34 0.25 -0.04 2.28 2.19 3i1nG1 PRO 7 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 3i1nG1 PRO 7 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 3i1nG1 PRO 7 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 3i1nG1 PRO 7 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 3i1nG1 PRO 7 HD3 0.04 0.14 0.21 -0.04 3.65 4.01 3i1nG1 VAL 8 H 0.04 0.07 0.04 -0.55 8.24 7.85 3i1nG1 VAL 8 HA 0.05 0.01 0.31 -0.75 4.13 3.75 3i1nG1 VAL 8 HB 0.19 0.84 0.76 -0.04 2.12 3.87 3i1nG1 VAL 8 HG13 0.05 -0.17 -0.21 -0.04 0.97 0.60 3i1nG1 VAL 8 HG23 0.11 -0.02 -0.04 -0.04 0.95 0.96 3i1nG1 VAL 9 H 0.03 0.01 0.08 -0.55 8.24 7.81 3i1nG1 VAL 9 HA 0.01 0.13 0.63 -0.75 4.13 4.15 3i1nG1 VAL 9 HB 0.02 -0.13 -0.06 -0.04 2.12 1.91 3i1nG1 VAL 9 HG13 0.01 0.05 -0.02 -0.04 0.97 0.97 3i1nG1 VAL 9 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 3i1nG1 VAL 10 H 0.00 0.59 0.04 -0.55 8.24 8.32 3i1nG1 VAL 10 HA 0.00 0.19 0.73 -0.75 4.13 4.30 3i1nG1 VAL 10 HB 0.00 -0.01 -0.14 -0.04 2.12 1.92 3i1nG1 VAL 10 HG13 -0.09 -0.03 -0.34 -0.04 0.97 0.47 3i1nG1 VAL 10 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 3i1nG1 PRO 11 HA 0.01 -0.05 0.30 -0.51 4.44 4.19 3i1nG1 PRO 11 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 3i1nG1 PRO 11 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3i1nG1 PRO 11 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.02 3i1nG1 PRO 11 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 3i1nG1 PRO 11 HD2 0.01 -0.00 0.15 -0.04 3.68 3.80 3i1nG1 PRO 11 HD3 0.01 0.68 0.24 -0.04 3.65 4.54 3i1nG1 ALA 12 H 0.01 0.04 0.18 -0.55 8.40 8.08 3i1nG1 ALA 12 HA 0.02 0.08 0.51 -0.75 4.34 4.20 3i1nG1 ALA 12 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 3i1nG1 GLY 13 H 0.02 0.23 0.20 -0.55 8.43 8.33 3i1nG1 GLY 13 HA2 0.01 -0.04 0.37 -0.51 4.01 3.85 3i1nG1 GLY 13 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 3i1nG1 VAL 14 H 0.02 0.53 0.01 -0.55 8.24 8.24 3i1nG1 VAL 14 HA 0.02 0.25 0.75 -0.75 4.13 4.40 3i1nG1 VAL 14 HB 0.02 -0.16 -0.10 -0.04 2.12 1.84 3i1nG1 VAL 14 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 3i1nG1 VAL 14 HG23 0.03 0.13 -0.26 -0.04 0.95 0.81 3i1nG1 ASP 15 H 0.03 0.10 0.22 -0.55 8.40 8.21 3i1nG1 ASP 15 HA 0.04 0.18 0.65 -0.75 4.63 4.75 3i1nG1 ASP 15 HB2 0.03 0.01 0.02 -0.04 2.71 2.72 3i1nG1 ASP 15 HB3 0.02 0.14 0.17 -0.04 2.70 2.99 3i1nG1 VAL 16 H 0.04 -0.07 0.20 -0.55 8.24 7.86 3i1nG1 VAL 16 HA 0.04 0.05 0.37 -0.75 4.13 3.83 3i1nG1 VAL 16 HB 0.27 0.18 0.33 -0.04 2.12 2.86 3i1nG1 VAL 16 HG13 -0.10 -0.03 -0.15 -0.04 0.97 0.66 3i1nG1 VAL 16 HG23 -0.01 -0.01 -0.39 -0.04 0.95 0.50 3i1nG1 LYS 17 H 0.04 0.66 0.27 -0.55 8.42 8.84 3i1nG1 LYS 17 HA 0.04 0.19 0.86 -0.75 4.32 4.66 3i1nG1 LYS 17 HB2 0.03 0.01 -0.00 -0.04 1.87 1.86 3i1nG1 LYS 17 HB3 0.02 -0.05 0.23 -0.04 1.79 1.95 3i1nG1 LYS 17 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.32 3i1nG1 LYS 17 HG3 0.01 0.03 -0.00 -0.04 1.46 1.47 3i1nG1 LYS 17 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3i1nG1 LYS 17 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 3i1nG1 LYS 17 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 3i1nG1 LYS 17 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.82 3i1nG1 ILE 18 H 0.05 0.26 -0.00 -0.55 8.25 8.00 3i1nG1 ILE 18 HA 0.02 0.18 0.76 -0.75 4.18 4.38 3i1nG1 ILE 18 HB 0.01 -0.01 -0.14 -0.04 1.89 1.70 3i1nG1 ILE 18 HG12 0.00 -0.06 -0.52 -0.04 1.49 0.88 3i1nG1 ILE 18 HG13 -0.00 -0.02 -0.39 -0.04 1.21 0.75 3i1nG1 ILE 18 HG23 0.05 0.01 0.06 -0.04 0.93 1.01 3i1nG1 ILE 18 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.68 3i1nG1 ASN 19 H 0.01 0.55 0.04 -0.55 8.53 8.58 3i1nG1 ASN 19 HA 0.00 0.15 0.83 -0.75 4.76 4.99 3i1nG1 ASN 19 HB2 0.01 0.03 -0.02 -0.04 2.88 2.85 3i1nG1 ASN 19 HB3 0.01 0.06 0.21 -0.04 2.79 3.03 3i1nG1 ASN 19 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 3i1nG1 ASN 19 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 3i1nG1 GLY 20 H 0.00 0.27 0.03 -0.55 8.43 8.18 3i1nG1 GLY 20 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 3i1nG1 GLY 20 HA3 0.00 0.04 0.50 -0.51 4.01 4.04 3i1nG1 GLN 21 H 0.00 0.27 0.33 -0.55 8.47 8.53 3i1nG1 GLN 21 HA -0.00 0.22 0.85 -0.75 4.36 4.67 3i1nG1 GLN 21 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 3i1nG1 GLN 21 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 3i1nG1 GLN 21 HG2 -0.02 0.13 -0.11 -0.04 2.40 2.35 3i1nG1 GLN 21 HG3 -0.01 -0.17 0.08 -0.04 2.39 2.25 3i1nG1 GLN 21 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 3i1nG1 GLN 21 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 3i1nG1 VAL 22 H 0.00 0.42 -0.14 -0.55 8.24 7.97 3i1nG1 VAL 22 HA 0.01 0.41 1.06 -0.75 4.13 4.85 3i1nG1 VAL 22 HB 0.01 -0.04 0.25 -0.04 2.12 2.30 3i1nG1 VAL 22 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 3i1nG1 VAL 22 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.89 3i1nG1 ILE 23 H 0.02 0.27 0.11 -0.55 8.25 8.10 3i1nG1 ILE 23 HA 0.02 0.07 0.53 -0.75 4.18 4.05 3i1nG1 ILE 23 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 3i1nG1 ILE 23 HG12 0.02 0.03 -0.14 -0.04 1.49 1.36 3i1nG1 ILE 23 HG13 0.01 -0.03 -0.22 -0.04 1.21 0.93 3i1nG1 ILE 23 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.68 3i1nG1 ILE 23 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 3i1nG1 THR 24 H 0.03 0.42 0.24 -0.55 8.28 8.41 3i1nG1 THR 24 HA 0.02 0.25 1.18 -0.75 4.39 5.09 3i1nG1 THR 24 HB 0.02 0.01 0.27 -0.04 4.32 4.58 3i1nG1 THR 24 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.01 3i1nG1 ILE 25 H 0.03 0.83 0.24 -0.55 8.25 8.80 3i1nG1 ILE 25 HA 0.03 -0.07 1.13 -0.75 4.18 4.51 3i1nG1 ILE 25 HB 0.04 0.07 -0.03 -0.04 1.89 1.92 3i1nG1 ILE 25 HG12 0.03 -0.02 -0.27 -0.04 1.49 1.18 3i1nG1 ILE 25 HG13 0.03 -0.05 -0.44 -0.04 1.21 0.71 3i1nG1 ILE 25 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 3i1nG1 ILE 25 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 3i1nG1 LYS 26 H 0.03 0.04 0.25 -0.55 8.42 8.18 3i1nG1 LYS 26 HA 0.02 0.30 1.09 -0.75 4.32 4.98 3i1nG1 LYS 26 HB2 0.02 0.21 0.14 -0.04 1.87 2.19 3i1nG1 LYS 26 HB3 0.02 -0.11 0.09 -0.04 1.79 1.74 3i1nG1 LYS 26 HG2 0.02 -0.14 0.09 -0.04 1.46 1.39 3i1nG1 LYS 26 HG3 0.02 0.07 0.13 -0.04 1.46 1.64 3i1nG1 LYS 26 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 3i1nG1 LYS 26 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3i1nG1 LYS 26 HE2 0.01 0.13 -0.01 -0.04 2.99 3.08 3i1nG1 LYS 26 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3i1nG1 GLY 27 H 0.02 0.38 0.23 -0.55 8.43 8.51 3i1nG1 GLY 27 HA2 0.01 0.24 0.88 -0.51 4.01 4.64 3i1nG1 GLY 27 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 3i1nG1 LYS 28 H 0.01 0.01 0.06 -0.55 8.42 7.95 3i1nG1 LYS 28 HA 0.00 -0.05 0.44 -0.75 4.32 3.96 3i1nG1 LYS 28 HB2 -0.00 -0.06 0.18 -0.04 1.87 1.96 3i1nG1 LYS 28 HB3 -0.00 0.09 0.28 -0.04 1.79 2.11 3i1nG1 LYS 28 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 3i1nG1 LYS 28 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 3i1nG1 LYS 28 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.62 3i1nG1 LYS 28 HD3 -0.01 0.19 0.05 -0.04 1.68 1.87 3i1nG1 LYS 28 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 3i1nG1 LYS 28 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3i1nG1 ASN 29 H 0.00 0.21 -0.01 -0.55 8.53 8.18 3i1nG1 ASN 29 HA 0.01 0.12 0.83 -0.75 4.76 4.97 3i1nG1 ASN 29 HB2 0.01 -0.10 0.15 -0.04 2.88 2.90 3i1nG1 ASN 29 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 3i1nG1 ASN 29 HD21 -0.01 0.10 -0.34 -0.04 7.03 6.73 3i1nG1 ASN 29 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.60 3i1nG1 GLY 30 H 0.02 0.04 0.07 -0.55 8.43 8.02 3i1nG1 GLY 30 HA2 0.04 -0.11 0.39 -0.51 4.01 3.81 3i1nG1 GLY 30 HA3 0.03 0.06 0.21 -0.51 4.01 3.79 3i1nG1 GLU 31 H 0.03 0.04 0.09 -0.55 8.60 8.20 3i1nG1 GLU 31 HA 0.02 0.07 0.40 -0.75 4.29 4.02 3i1nG1 GLU 31 HB2 0.02 0.02 0.14 -0.04 2.09 2.22 3i1nG1 GLU 31 HB3 0.02 -0.07 0.18 -0.04 1.99 2.08 3i1nG1 GLU 31 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 3i1nG1 GLU 31 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.26 3i1nG1 LEU 32 H 0.02 0.45 0.59 -0.55 8.37 8.88 3i1nG1 LEU 32 HA 0.02 0.04 0.44 -0.75 4.35 4.10 3i1nG1 LEU 32 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 3i1nG1 LEU 32 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 3i1nG1 LEU 32 HG 0.02 0.07 0.03 -0.04 1.64 1.72 3i1nG1 LEU 32 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.64 3i1nG1 LEU 32 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3i1nG1 THR 33 H 0.02 -0.02 0.08 -0.55 8.28 7.81 3i1nG1 THR 33 HA 0.02 -0.03 0.42 -0.75 4.39 4.05 3i1nG1 THR 33 HB 0.03 -0.09 0.02 -0.04 4.32 4.24 3i1nG1 THR 33 HG23 0.04 0.06 0.05 -0.04 1.22 1.33 3i1nG1 ARG 34 H 0.02 0.26 0.22 -0.55 8.46 8.40 3i1nG1 ARG 34 HA 0.02 0.36 1.04 -0.75 4.34 5.01 3i1nG1 ARG 34 HB2 0.01 0.04 -0.06 -0.04 1.90 1.86 3i1nG1 ARG 34 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 3i1nG1 ARG 34 HG2 0.01 -0.02 0.13 -0.04 1.67 1.75 3i1nG1 ARG 34 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 3i1nG1 ARG 34 HD2 0.02 0.08 -0.16 -0.04 3.22 3.12 3i1nG1 ARG 34 HD3 0.02 -0.39 -0.28 -0.04 3.22 2.53 3i1nG1 THR 35 H 0.02 0.56 0.28 -0.55 8.28 8.60 3i1nG1 THR 35 HA 0.01 0.15 0.94 -0.75 4.39 4.74 3i1nG1 THR 35 HB 0.02 0.09 -0.03 -0.04 4.32 4.36 3i1nG1 THR 35 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 3i1nG1 LEU 36 H 0.01 0.14 0.21 -0.55 8.37 8.18 3i1nG1 LEU 36 HA 0.01 0.35 1.12 -0.75 4.35 5.07 3i1nG1 LEU 36 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.64 3i1nG1 LEU 36 HB3 -0.01 0.14 0.05 -0.04 1.64 1.79 3i1nG1 LEU 36 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 3i1nG1 LEU 36 HD13 0.00 0.07 -0.02 -0.04 0.93 0.94 3i1nG1 LEU 36 HD23 0.00 -0.01 -0.43 -0.04 0.89 0.41 3i1nG1 ASN 37 H -0.00 0.31 0.25 -0.55 8.53 8.54 3i1nG1 ASN 37 HA -0.01 0.12 0.75 -0.75 4.76 4.86 3i1nG1 ASN 37 HB2 0.00 0.11 0.09 -0.04 2.88 3.04 3i1nG1 ASN 37 HB3 0.02 -0.13 0.13 -0.04 2.79 2.76 3i1nG1 ASN 37 HD21 0.17 0.02 -0.14 -0.04 7.03 7.03 3i1nG1 ASN 37 HD22 0.15 -0.03 -0.11 -0.04 7.74 7.70 3i1nG1 ASP 38 H -0.07 -0.02 0.12 -0.55 8.40 7.89 3i1nG1 ASP 38 HA -0.10 0.21 0.80 -0.75 4.63 4.79 3i1nG1 ASP 38 HB2 -0.16 0.03 -0.08 -0.04 2.71 2.46 3i1nG1 ASP 38 HB3 -0.08 0.18 -0.20 -0.04 2.70 2.56 3i1nG1 ALA 39 H -0.21 0.08 0.06 -0.55 8.40 7.78 3i1nG1 ALA 39 HA -0.86 0.31 0.77 -0.75 4.34 3.81 3i1nG1 ALA 39 HB3 -0.52 -0.01 0.04 -0.04 1.41 0.88 3i1nG1 VAL 40 H -0.12 0.10 -0.18 -0.55 8.24 7.50 3i1nG1 VAL 40 HA -0.08 0.20 0.80 -0.75 4.13 4.30 3i1nG1 VAL 40 HB -0.01 -0.10 -0.21 -0.04 2.12 1.76 3i1nG1 VAL 40 HG13 -0.04 -0.06 -0.05 -0.04 0.97 0.79 3i1nG1 VAL 40 HG23 0.11 0.05 -0.28 -0.04 0.95 0.79 3i1nG1 GLU 41 H -0.06 0.68 0.33 -0.55 8.60 9.00 3i1nG1 GLU 41 HA -0.03 0.12 0.96 -0.75 4.29 4.59 3i1nG1 GLU 41 HB2 -0.03 0.02 0.08 -0.04 2.09 2.11 3i1nG1 GLU 41 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 3i1nG1 GLU 41 HG2 -0.08 0.20 0.11 -0.04 2.34 2.53 3i1nG1 GLU 41 HG3 -0.06 -0.01 -0.29 -0.04 2.34 1.93 3i1nG1 VAL 42 H -0.07 0.19 0.17 -0.55 8.24 7.99 3i1nG1 VAL 42 HA -0.30 0.36 1.02 -0.75 4.13 4.46 3i1nG1 VAL 42 HB -0.32 -0.03 -0.07 -0.04 2.12 1.65 3i1nG1 VAL 42 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 3i1nG1 VAL 42 HG23 -0.52 0.01 -0.15 -0.04 0.95 0.26 3i1nG1 LYS 43 H -0.28 0.50 0.26 -0.55 8.42 8.35 3i1nG1 LYS 43 HA -0.06 0.04 0.76 -0.75 4.32 4.32 3i1nG1 LYS 43 HB2 -0.07 0.06 0.02 -0.04 1.87 1.83 3i1nG1 LYS 43 HB3 -0.03 -0.04 -0.06 -0.04 1.79 1.62 3i1nG1 LYS 43 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.27 3i1nG1 LYS 43 HG3 -0.08 -0.05 -0.76 -0.04 1.46 0.53 3i1nG1 LYS 43 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.49 3i1nG1 LYS 43 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.45 3i1nG1 LYS 43 HE2 -0.05 0.03 -0.24 -0.04 2.99 2.68 3i1nG1 LYS 43 HE3 -0.05 0.06 -0.18 -0.04 2.99 2.78 3i1nG1 HIS 44 H 0.06 0.06 0.08 -0.55 8.41 8.06 3i1nG1 HIS 44 HA -0.08 0.12 0.44 -0.75 4.63 4.35 3i1nG1 HIS 44 HB2 -0.05 -0.04 0.14 -0.04 3.26 3.27 3i1nG1 HIS 44 HB3 -0.04 -0.21 0.28 -0.04 3.20 3.20 3i1nG1 HIS 44 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 3i1nG1 HIS 44 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.69 3i1nG1 ALA 45 H 0.16 0.01 0.13 -0.55 8.40 8.14 3i1nG1 ALA 45 HA 0.05 -0.05 0.45 -0.75 4.34 4.04 3i1nG1 ALA 45 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 3i1nG1 ASP 46 H 0.04 0.04 0.16 -0.55 8.40 8.09 3i1nG1 ASP 46 HA 0.04 0.01 0.35 -0.75 4.63 4.26 3i1nG1 ASP 46 HB2 0.03 -0.02 -0.20 -0.04 2.71 2.49 3i1nG1 ASP 46 HB3 0.04 0.22 0.41 -0.04 2.70 3.33 3i1nG1 ASN 47 H 0.04 0.12 0.09 -0.55 8.53 8.23 3i1nG1 ASN 47 HA 0.09 0.26 0.78 -0.75 4.76 5.13 3i1nG1 ASN 47 HB2 0.03 -0.03 0.11 -0.04 2.88 2.94 3i1nG1 ASN 47 HB3 0.03 0.06 0.15 -0.04 2.79 2.99 3i1nG1 ASN 47 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 3i1nG1 ASN 47 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3i1nG1 THR 48 H 0.03 0.45 -0.48 -0.55 8.28 7.74 3i1nG1 THR 48 HA -0.01 -0.06 0.95 -0.75 4.39 4.51 3i1nG1 THR 48 HB 0.01 0.03 0.07 -0.04 4.32 4.39 3i1nG1 THR 48 HG23 0.02 -0.05 -0.17 -0.04 1.22 0.98 3i1nG1 LEU 49 H -0.01 0.06 0.09 -0.55 8.37 7.96 3i1nG1 LEU 49 HA -0.20 0.39 0.77 -0.75 4.35 4.55 3i1nG1 LEU 49 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.55 3i1nG1 LEU 49 HB3 -0.40 -0.01 -0.04 -0.04 1.64 1.15 3i1nG1 LEU 49 HG -0.26 -0.03 -0.34 -0.04 1.64 0.97 3i1nG1 LEU 49 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 3i1nG1 LEU 49 HD23 -0.38 0.05 -0.02 -0.04 0.89 0.49 3i1nG1 THR 50 H -0.32 0.36 0.28 -0.55 8.28 8.06 3i1nG1 THR 50 HA 0.11 0.33 0.88 -0.75 4.39 4.96 3i1nG1 THR 50 HB 0.03 0.03 -0.02 -0.04 4.32 4.32 3i1nG1 THR 50 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 3i1nG1 PHE 51 H 0.42 0.41 0.24 -0.55 8.34 8.85 3i1nG1 PHE 51 HA -0.02 0.29 1.13 -0.75 4.62 5.26 3i1nG1 PHE 51 HB2 0.04 0.05 0.08 -0.04 3.15 3.28 3i1nG1 PHE 51 HB3 -0.01 -0.13 0.12 -0.04 3.06 3.00 3i1nG1 PHE 51 HD2 0.00 0.06 -0.06 -0.04 7.28 7.24 3i1nG1 PHE 51 HE2 -0.01 0.06 -0.18 -0.04 7.38 7.22 3i1nG1 PHE 51 HZ -0.01 -0.03 -0.13 -0.04 7.32 7.11 3i1nG1 GLY 52 H 0.02 0.46 0.37 -0.55 8.43 8.74 3i1nG1 GLY 52 HA2 -0.36 -0.01 0.47 -0.51 4.01 3.60 3i1nG1 GLY 52 HA3 -0.20 0.09 0.35 -0.51 4.01 3.74 3i1nG1 PRO 53 HA -0.35 -0.07 0.41 -0.51 4.44 3.93 3i1nG1 PRO 53 HB2 -0.39 -0.06 0.13 -0.04 2.28 1.92 3i1nG1 PRO 53 HB3 -0.89 -0.01 0.03 -0.04 2.02 1.10 3i1nG1 PRO 53 HG2 -0.58 0.07 -0.00 -0.04 2.03 1.48 3i1nG1 PRO 53 HG3 -1.52 0.09 0.04 -0.04 2.03 0.60 3i1nG1 PRO 53 HD2 -1.29 0.21 0.23 -0.04 3.68 2.79 3i1nG1 PRO 53 HD3 -2.89 0.08 0.17 -0.04 3.65 0.98 3i1nG1 ARG 54 H -0.12 0.10 0.01 -0.55 8.46 7.90 3i1nG1 ARG 54 HA -0.03 0.06 0.49 -0.75 4.34 4.10 3i1nG1 ARG 54 HB2 0.01 0.14 -0.06 -0.04 1.90 1.95 3i1nG1 ARG 54 HB3 0.13 0.09 -0.16 -0.04 1.80 1.82 3i1nG1 ARG 54 HG2 0.18 -0.01 -0.10 -0.04 1.67 1.70 3i1nG1 ARG 54 HG3 0.49 -0.03 -0.03 -0.04 1.67 2.06 3i1nG1 ARG 54 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 3i1nG1 ARG 54 HD3 0.01 0.07 -0.27 -0.04 3.22 2.99 3i1nG1 ASP 55 H -0.04 0.13 0.11 -0.55 8.40 8.05 3i1nG1 ASP 55 HA -0.02 0.05 0.36 -0.75 4.63 4.27 3i1nG1 ASP 55 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 3i1nG1 ASP 55 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 3i1nG1 GLY 56 H -0.06 0.13 0.15 -0.55 8.43 8.09 3i1nG1 GLY 56 HA2 -0.14 -0.00 0.40 -0.51 4.01 3.75 3i1nG1 GLY 56 HA3 -0.30 0.20 0.80 -0.51 4.01 4.20 3i1nG1 TYR 57 H -0.03 0.21 -0.15 -0.55 8.29 7.78 3i1nG1 TYR 57 HA -0.01 0.15 0.97 -0.75 4.56 4.91 3i1nG1 TYR 57 HB2 -0.05 0.21 0.16 -0.04 3.06 3.35 3i1nG1 TYR 57 HB3 -0.02 -0.22 0.04 -0.04 2.98 2.74 3i1nG1 TYR 57 HD2 -0.03 0.05 0.06 -0.04 7.15 7.20 3i1nG1 TYR 57 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 3i1nG1 ALA 58 H 0.13 0.17 0.17 -0.55 8.40 8.32 3i1nG1 ALA 58 HA 0.07 0.18 0.65 -0.75 4.34 4.49 3i1nG1 ALA 58 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 3i1nG1 ASP 59 H 0.07 0.07 0.07 -0.55 8.40 8.06 3i1nG1 ASP 59 HA 0.07 0.17 0.48 -0.75 4.63 4.59 3i1nG1 ASP 59 HB2 0.00 -0.06 -0.08 -0.04 2.71 2.53 3i1nG1 ASP 59 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 3i1nG1 GLY 60 H 0.05 0.06 -0.68 -0.55 8.43 7.31 3i1nG1 GLY 60 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 3i1nG1 GLY 60 HA3 -0.12 0.06 0.24 -0.51 4.01 3.68 3i1nG1 TRP 61 H -0.13 0.07 0.07 -0.55 7.97 7.43 3i1nG1 TRP 61 HA 0.02 0.04 0.38 -0.75 4.62 4.31 3i1nG1 TRP 61 HB2 0.02 0.48 0.71 -0.04 3.23 4.40 3i1nG1 TRP 61 HB3 0.01 0.11 0.15 -0.04 3.23 3.46 3i1nG1 TRP 61 HD1 0.02 0.09 -0.04 -0.04 7.22 7.25 3i1nG1 TRP 61 HE1 0.02 0.00 -0.00 -0.04 10.20 10.18 3i1nG1 TRP 61 HE3 0.02 -0.02 0.04 -0.04 7.59 7.60 3i1nG1 TRP 61 HZ2 0.02 0.02 0.02 -0.04 7.44 7.46 3i1nG1 TRP 61 HZ3 0.04 0.07 -0.07 -0.04 7.13 7.13 3i1nG1 TRP 61 HH2 0.03 0.07 0.03 -0.04 7.19 7.27 3i1nG1 ALA 62 H 0.26 0.42 -0.00 -0.55 8.40 8.54 3i1nG1 ALA 62 HA 0.09 0.05 0.49 -0.75 4.34 4.22 3i1nG1 ALA 62 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 3i1nG1 GLN 63 H 0.05 0.78 -0.17 -0.55 8.47 8.57 3i1nG1 GLN 63 HA -0.00 0.06 0.29 -0.75 4.36 3.96 3i1nG1 GLN 63 HB2 -0.03 -0.04 -0.26 -0.04 2.15 1.78 3i1nG1 GLN 63 HB3 -0.04 -0.07 -0.14 -0.04 2.02 1.72 3i1nG1 GLN 63 HG2 -0.01 0.04 -0.19 -0.04 2.40 2.21 3i1nG1 GLN 63 HG3 -0.07 -0.07 -0.13 -0.04 2.39 2.08 3i1nG1 GLN 63 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.94 3i1nG1 GLN 63 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 3i1nG1 ALA 64 H 0.04 -0.07 -0.40 -0.55 8.40 7.42 3i1nG1 ALA 64 HA 0.04 0.02 0.31 -0.75 4.34 3.96 3i1nG1 ALA 64 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 3i1nG1 GLY 65 H 0.09 1.00 -0.19 -0.55 8.43 8.78 3i1nG1 GLY 65 HA2 0.02 -0.07 0.29 -0.51 4.01 3.74 3i1nG1 GLY 65 HA3 0.04 0.10 0.35 -0.51 4.01 3.98 3i1nG1 THR 66 H -0.02 0.46 -0.04 -0.55 8.28 8.13 3i1nG1 THR 66 HA -0.05 0.04 0.35 -0.75 4.39 3.97 3i1nG1 THR 66 HB -0.03 -0.03 0.02 -0.04 4.32 4.24 3i1nG1 THR 66 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 3i1nG1 ALA 67 H -0.08 0.46 -0.25 -0.55 8.40 7.98 3i1nG1 ALA 67 HA -0.07 -0.00 0.33 -0.75 4.34 3.84 3i1nG1 ALA 67 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3i1nG1 ARG 68 H -0.48 0.65 -0.16 -0.55 8.46 7.91 3i1nG1 ARG 68 HA -1.83 0.03 0.39 -0.75 4.34 2.17 3i1nG1 ARG 68 HB2 -0.38 0.05 0.18 -0.04 1.90 1.71 3i1nG1 ARG 68 HB3 -0.24 0.03 0.05 -0.04 1.80 1.60 3i1nG1 ARG 68 HG2 -0.15 0.07 0.20 -0.04 1.67 1.74 3i1nG1 ARG 68 HG3 -0.08 0.56 0.20 -0.04 1.67 2.31 3i1nG1 ARG 68 HD2 -0.27 -0.18 0.01 -0.04 3.22 2.74 3i1nG1 ARG 68 HD3 0.02 0.28 -0.05 -0.04 3.22 3.43 3i1nG1 ALA 69 H -0.19 0.49 -0.20 -0.55 8.40 7.96 3i1nG1 ALA 69 HA -0.08 0.02 0.23 -0.75 4.34 3.75 3i1nG1 ALA 69 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 3i1nG1 LEU 70 H -0.10 0.75 -0.12 -0.55 8.37 8.35 3i1nG1 LEU 70 HA -0.01 -0.04 0.46 -0.75 4.35 4.01 3i1nG1 LEU 70 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 3i1nG1 LEU 70 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.48 3i1nG1 LEU 70 HG -0.05 0.32 0.04 -0.04 1.64 1.91 3i1nG1 LEU 70 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3i1nG1 LEU 70 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3i1nG1 LEU 71 H -0.05 0.81 0.02 -0.55 8.37 8.60 3i1nG1 LEU 71 HA 0.07 -0.08 0.31 -0.75 4.35 3.89 3i1nG1 LEU 71 HB2 0.18 0.26 0.10 -0.04 1.64 2.14 3i1nG1 LEU 71 HB3 0.27 -0.03 -0.05 -0.04 1.64 1.79 3i1nG1 LEU 71 HG 0.34 -0.02 -0.09 -0.04 1.64 1.82 3i1nG1 LEU 71 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 3i1nG1 LEU 71 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 3i1nG1 ASN 72 H -0.03 0.52 -0.44 -0.55 8.53 8.03 3i1nG1 ASN 72 HA 0.04 0.05 0.55 -0.75 4.76 4.65 3i1nG1 ASN 72 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 3i1nG1 ASN 72 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 3i1nG1 ASN 72 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 3i1nG1 ASN 72 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 3i1nG1 SER 73 H 0.04 0.59 0.07 -0.55 8.46 8.61 3i1nG1 SER 73 HA 0.16 -0.01 0.24 -0.75 4.49 4.13 3i1nG1 SER 73 HB2 0.31 -0.10 0.11 -0.04 3.95 4.24 3i1nG1 SER 73 HB3 0.13 0.02 0.12 -0.04 3.93 4.16 3i1nG1 MET 74 H 0.07 0.50 -0.50 -0.55 8.47 8.00 3i1nG1 MET 74 HA 0.11 0.01 0.61 -0.75 4.52 4.50 3i1nG1 MET 74 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 3i1nG1 MET 74 HB3 0.06 -0.00 -0.09 -0.04 2.03 1.96 3i1nG1 MET 74 HG2 0.05 -0.11 -0.09 -0.04 2.63 2.44 3i1nG1 MET 74 HG3 0.05 0.29 -0.13 -0.04 2.56 2.73 3i1nG1 MET 74 HE3 0.04 -0.01 -0.23 -0.04 2.10 1.86 3i1nG1 VAL 75 H 0.05 0.46 0.01 -0.55 8.24 8.21 3i1nG1 VAL 75 HA 0.03 -0.06 0.30 -0.75 4.13 3.64 3i1nG1 VAL 75 HB 0.03 0.21 0.26 -0.04 2.12 2.58 3i1nG1 VAL 75 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 3i1nG1 VAL 75 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 3i1nG1 ILE 76 H 0.01 0.52 -0.02 -0.55 8.25 8.21 3i1nG1 ILE 76 HA -0.06 -0.05 0.34 -0.75 4.18 3.65 3i1nG1 ILE 76 HB -0.03 0.02 0.07 -0.04 1.89 1.91 3i1nG1 ILE 76 HG12 -0.39 0.04 -0.24 -0.04 1.49 0.86 3i1nG1 ILE 76 HG13 -0.15 -0.08 0.08 -0.04 1.21 1.02 3i1nG1 ILE 76 HG23 0.03 0.16 -0.05 -0.04 0.93 1.03 3i1nG1 ILE 76 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.72 3i1nG1 GLY 77 H 0.05 0.26 -0.87 -0.55 8.43 7.32 3i1nG1 GLY 77 HA2 -0.18 -0.11 0.43 -0.51 4.01 3.65 3i1nG1 GLY 77 HA3 0.18 0.18 0.46 -0.51 4.01 4.33 3i1nG1 VAL 78 H 0.04 0.51 0.10 -0.55 8.24 8.34 3i1nG1 VAL 78 HA 0.03 -0.08 0.27 -0.75 4.13 3.59 3i1nG1 VAL 78 HB 0.02 -0.17 0.08 -0.04 2.12 2.00 3i1nG1 VAL 78 HG13 0.03 0.00 0.17 -0.04 0.97 1.13 3i1nG1 VAL 78 HG23 0.03 0.03 -0.15 -0.04 0.95 0.81 3i1nG1 THR 79 H -0.04 0.29 -1.06 -0.55 8.28 6.92 3i1nG1 THR 79 HA -0.02 0.05 0.87 -0.75 4.39 4.54 3i1nG1 THR 79 HB -0.05 -0.06 0.18 -0.04 4.32 4.35 3i1nG1 THR 79 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 3i1nG1 GLU 80 H -0.08 0.19 0.23 -0.55 8.60 8.39 3i1nG1 GLU 80 HA -0.06 -0.03 0.50 -0.75 4.29 3.94 3i1nG1 GLU 80 HB2 -0.12 -0.03 0.26 -0.04 2.09 2.16 3i1nG1 GLU 80 HB3 -0.19 0.15 0.07 -0.04 1.99 1.97 3i1nG1 GLU 80 HG2 -0.06 -0.03 0.10 -0.04 2.34 2.31 3i1nG1 GLU 80 HG3 -0.07 -0.05 0.07 -0.04 2.34 2.25 3i1nG1 GLY 81 H -0.19 0.29 0.06 -0.55 8.43 8.04 3i1nG1 GLY 81 HA2 -0.07 0.17 0.51 -0.51 4.01 4.11 3i1nG1 GLY 81 HA3 -0.05 0.04 0.62 -0.51 4.01 4.11 3i1nG1 PHE 82 H 0.13 0.37 0.38 -0.55 8.34 8.66 3i1nG1 PHE 82 HA 0.01 0.22 0.96 -0.75 4.62 5.06 3i1nG1 PHE 82 HB2 0.01 0.13 -0.04 -0.04 3.15 3.22 3i1nG1 PHE 82 HB3 0.02 0.03 -0.09 -0.04 3.06 2.97 3i1nG1 PHE 82 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 3i1nG1 PHE 82 HE2 0.00 0.13 0.07 -0.04 7.38 7.55 3i1nG1 PHE 82 HZ 0.00 -0.03 0.05 -0.04 7.32 7.30 3i1nG1 THR 83 H 0.32 0.05 0.13 -0.55 8.28 8.23 3i1nG1 THR 83 HA 0.09 0.10 0.31 -0.75 4.39 4.13 3i1nG1 THR 83 HB 0.08 -0.08 0.21 -0.04 4.32 4.49 3i1nG1 THR 83 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 3i1nG1 LYS 84 H 0.08 0.28 0.15 -0.55 8.42 8.38 3i1nG1 LYS 84 HA 0.08 0.05 0.30 -0.75 4.32 4.00 3i1nG1 LYS 84 HB2 0.05 -0.24 0.31 -0.04 1.87 1.95 3i1nG1 LYS 84 HB3 0.06 0.81 0.36 -0.04 1.79 2.99 3i1nG1 LYS 84 HG2 0.05 0.15 -0.18 -0.04 1.46 1.44 3i1nG1 LYS 84 HG3 0.04 -0.42 0.09 -0.04 1.46 1.13 3i1nG1 LYS 84 HD2 0.05 -0.06 -0.46 -0.04 1.69 1.18 3i1nG1 LYS 84 HD3 0.07 0.58 -0.74 -0.04 1.68 1.55 3i1nG1 LYS 84 HE2 0.06 -0.19 -0.18 -0.04 2.99 2.64 3i1nG1 LYS 84 HE3 0.04 0.01 -0.17 -0.04 2.99 2.84 3i1nG1 LYS 85 H 0.04 -0.08 0.19 -0.55 8.42 8.02 3i1nG1 LYS 85 HA 0.03 0.33 0.75 -0.75 4.32 4.67 3i1nG1 LYS 85 HB2 0.06 0.35 0.25 -0.04 1.87 2.49 3i1nG1 LYS 85 HB3 0.05 0.06 0.12 -0.04 1.79 1.98 3i1nG1 LYS 85 HG2 0.03 0.02 0.00 -0.04 1.46 1.48 3i1nG1 LYS 85 HG3 0.04 -0.09 -0.18 -0.04 1.46 1.19 3i1nG1 LYS 85 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 3i1nG1 LYS 85 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 3i1nG1 LYS 85 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 3i1nG1 LYS 85 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 3i1nG1 LEU 86 H -0.00 0.57 0.45 -0.55 8.37 8.83 3i1nG1 LEU 86 HA -0.05 0.27 0.88 -0.75 4.35 4.69 3i1nG1 LEU 86 HB2 -0.06 -0.17 -0.00 -0.04 1.64 1.37 3i1nG1 LEU 86 HB3 -0.15 0.23 0.18 -0.04 1.64 1.86 3i1nG1 LEU 86 HG -0.21 0.10 -0.10 -0.04 1.64 1.39 3i1nG1 LEU 86 HD13 -0.03 -0.10 -0.07 -0.04 0.93 0.70 3i1nG1 LEU 86 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 3i1nG1 GLN 87 H -0.02 0.14 -0.08 -0.55 8.47 7.97 3i1nG1 GLN 87 HA 0.00 0.15 0.89 -0.75 4.36 4.65 3i1nG1 GLN 87 HB2 0.02 0.11 0.06 -0.04 2.15 2.30 3i1nG1 GLN 87 HB3 0.01 -0.02 0.03 -0.04 2.02 2.01 3i1nG1 GLN 87 HG2 0.03 0.03 -0.20 -0.04 2.40 2.21 3i1nG1 GLN 87 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.30 3i1nG1 GLN 87 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 3i1nG1 GLN 87 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 3i1nG1 LEU 88 H 0.02 0.36 0.17 -0.55 8.37 8.37 3i1nG1 LEU 88 HA 0.05 0.18 0.53 -0.75 4.35 4.36 3i1nG1 LEU 88 HB2 0.08 -0.12 -0.08 -0.04 1.64 1.48 3i1nG1 LEU 88 HB3 0.07 0.07 -0.10 -0.04 1.64 1.63 3i1nG1 LEU 88 HG 0.01 0.00 -0.10 -0.04 1.64 1.52 3i1nG1 LEU 88 HD13 -0.03 -0.02 -0.30 -0.04 0.93 0.55 3i1nG1 LEU 88 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.54 3i1nG1 VAL 89 H 0.20 0.34 0.20 -0.55 8.24 8.44 3i1nG1 VAL 89 HA 0.03 0.06 0.93 -0.75 4.13 4.40 3i1nG1 VAL 89 HB 0.04 0.19 0.12 -0.04 2.12 2.42 3i1nG1 VAL 89 HG13 -0.02 -0.04 -0.24 -0.04 0.97 0.63 3i1nG1 VAL 89 HG23 0.02 0.01 -0.31 -0.04 0.95 0.63 3i1nG1 GLY 90 H -0.10 0.10 0.02 -0.55 8.43 7.91 3i1nG1 GLY 90 HA2 -0.23 -0.02 0.35 -0.51 4.01 3.60 3i1nG1 GLY 90 HA3 -0.60 0.23 0.78 -0.51 4.01 3.91 3i1nG1 VAL 91 H -0.20 0.12 0.10 -0.55 8.24 7.71 3i1nG1 VAL 91 HA -0.10 -0.07 0.38 -0.75 4.13 3.58 3i1nG1 VAL 91 HB -0.09 -0.00 0.13 -0.04 2.12 2.12 3i1nG1 VAL 91 HG13 -0.15 0.01 0.05 -0.04 0.97 0.84 3i1nG1 VAL 91 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.68 3i1nG1 GLY 92 H -0.04 0.02 0.18 -0.55 8.43 8.05 3i1nG1 GLY 92 HA2 0.02 -0.04 0.33 -0.51 4.01 3.80 3i1nG1 GLY 92 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 3i1nG1 TYR 93 H 0.10 -0.06 -0.00 -0.55 8.29 7.78 3i1nG1 TYR 93 HA -0.06 0.36 0.99 -0.75 4.56 5.08 3i1nG1 TYR 93 HB2 -0.04 0.03 -0.08 -0.04 3.06 2.93 3i1nG1 TYR 93 HB3 -0.04 -0.11 -0.15 -0.04 2.98 2.63 3i1nG1 TYR 93 HD2 -0.07 0.01 -0.25 -0.04 7.15 6.81 3i1nG1 TYR 93 HE2 -0.11 -0.05 -0.15 -0.04 6.85 6.51 3i1nG1 ARG 94 H 0.09 -0.05 0.03 -0.55 8.46 7.97 3i1nG1 ARG 94 HA 0.02 0.04 0.36 -0.75 4.34 4.01 3i1nG1 ARG 94 HB2 0.02 -0.12 -0.06 -0.04 1.90 1.70 3i1nG1 ARG 94 HB3 0.02 0.06 -0.39 -0.04 1.80 1.45 3i1nG1 ARG 94 HG2 0.00 0.26 -0.25 -0.04 1.67 1.64 3i1nG1 ARG 94 HG3 0.01 -0.09 0.00 -0.04 1.67 1.55 3i1nG1 ARG 94 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 3i1nG1 ARG 94 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.04 3i1nG1 ALA 95 H 0.00 0.81 0.42 -0.55 8.40 9.09 3i1nG1 ALA 95 HA -0.03 0.14 1.10 -0.75 4.34 4.80 3i1nG1 ALA 95 HB3 -0.02 -0.06 -0.01 -0.04 1.41 1.29 3i1nG1 ALA 96 H -0.01 0.07 0.22 -0.55 8.40 8.14 3i1nG1 ALA 96 HA 0.00 0.29 1.17 -0.75 4.34 5.05 3i1nG1 ALA 96 HB3 -0.00 -0.05 -0.04 -0.04 1.41 1.28 3i1nG1 VAL 97 H 0.00 -0.37 0.35 -0.55 8.24 7.68 3i1nG1 VAL 97 HA 0.01 0.04 0.40 -0.75 4.13 3.84 3i1nG1 VAL 97 HB 0.01 0.33 0.47 -0.04 2.12 2.89 3i1nG1 VAL 97 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 3i1nG1 VAL 97 HG23 0.02 -0.05 -0.28 -0.04 0.95 0.59 3i1nG1 LYS 98 H 0.01 0.50 0.13 -0.55 8.42 8.50 3i1nG1 LYS 98 HA 0.01 0.26 0.91 -0.75 4.32 4.75 3i1nG1 LYS 98 HB2 0.00 -0.02 0.19 -0.04 1.87 2.00 3i1nG1 LYS 98 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 3i1nG1 LYS 98 HG2 0.00 0.09 -0.08 -0.04 1.46 1.44 3i1nG1 LYS 98 HG3 0.00 -0.12 -0.48 -0.04 1.46 0.82 3i1nG1 LYS 98 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 3i1nG1 LYS 98 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 3i1nG1 LYS 98 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 3i1nG1 LYS 98 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 3i1nG1 GLY 99 H 0.01 0.30 -0.11 -0.55 8.43 8.09 3i1nG1 GLY 99 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 3i1nG1 GLY 99 HA3 0.00 0.17 0.96 -0.51 4.01 4.63 3i1nG1 ASN 100 H 0.00 0.21 0.03 -0.55 8.53 8.23 3i1nG1 ASN 100 HA 0.01 0.20 0.81 -0.75 4.76 5.03 3i1nG1 ASN 100 HB2 0.00 0.15 0.20 -0.04 2.88 3.18 3i1nG1 ASN 100 HB3 0.00 0.00 -0.04 -0.04 2.79 2.71 3i1nG1 ASN 100 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 3i1nG1 ASN 100 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 3i1nG1 VAL 101 H 0.01 0.06 -0.21 -0.55 8.24 7.54 3i1nG1 VAL 101 HA -0.00 0.31 1.13 -0.75 4.13 4.82 3i1nG1 VAL 101 HB 0.00 -0.04 -0.15 -0.04 2.12 1.89 3i1nG1 VAL 101 HG13 -0.02 0.04 -0.29 -0.04 0.97 0.66 3i1nG1 VAL 101 HG23 -0.00 -0.04 -0.04 -0.04 0.95 0.82 3i1nG1 ILE 102 H 0.06 0.54 0.23 -0.55 8.25 8.53 3i1nG1 ILE 102 HA 0.02 -0.06 0.70 -0.75 4.18 4.09 3i1nG1 ILE 102 HB 0.10 -0.01 0.14 -0.04 1.89 2.07 3i1nG1 ILE 102 HG12 0.04 0.01 -0.14 -0.04 1.49 1.36 3i1nG1 ILE 102 HG13 0.10 0.02 -0.04 -0.04 1.21 1.25 3i1nG1 ILE 102 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 3i1nG1 ILE 102 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 3i1nG1 ASN 103 H 0.00 -0.16 0.37 -0.55 8.53 8.20 3i1nG1 ASN 103 HA -0.02 0.00 0.77 -0.75 4.76 4.76 3i1nG1 ASN 103 HB2 -0.00 0.09 0.09 -0.04 2.88 3.01 3i1nG1 ASN 103 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.87 3i1nG1 ASN 103 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 3i1nG1 ASN 103 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 3i1nG1 LEU 104 H -0.08 -0.08 0.32 -0.55 8.37 7.99 3i1nG1 LEU 104 HA -0.07 0.26 1.12 -0.75 4.35 4.90 3i1nG1 LEU 104 HB2 -0.22 -0.11 0.14 -0.04 1.64 1.40 3i1nG1 LEU 104 HB3 -0.17 0.14 -0.11 -0.04 1.64 1.45 3i1nG1 LEU 104 HG -0.05 -0.10 -0.39 -0.04 1.64 1.06 3i1nG1 LEU 104 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.70 3i1nG1 LEU 104 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 3i1nG1 SER 105 H -0.09 0.77 0.33 -0.55 8.46 8.93 3i1nG1 SER 105 HA -0.10 0.01 1.02 -0.75 4.49 4.67 3i1nG1 SER 105 HB2 -0.03 -0.12 0.06 -0.04 3.95 3.81 3i1nG1 SER 105 HB3 -0.03 0.36 0.26 -0.04 3.93 4.49 3i1nG1 LEU 106 H -0.20 0.15 0.04 -0.55 8.37 7.80 3i1nG1 LEU 106 HA -0.99 0.31 1.01 -0.75 4.35 3.92 3i1nG1 LEU 106 HB2 -0.29 0.00 0.03 -0.04 1.64 1.34 3i1nG1 LEU 106 HB3 -0.65 0.05 0.08 -0.04 1.64 1.08 3i1nG1 LEU 106 HG -0.31 -0.12 -0.71 -0.04 1.64 0.46 3i1nG1 LEU 106 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.62 3i1nG1 LEU 106 HD23 -0.57 0.02 -0.15 -0.04 0.89 0.15 3i1nG1 GLY 107 H -0.14 0.21 -0.11 -0.55 8.43 7.85 3i1nG1 GLY 107 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 3i1nG1 GLY 107 HA3 -0.06 0.06 0.30 -0.51 4.01 3.79 3i1nG1 PHE 108 H -0.15 -0.05 -0.25 -0.55 8.34 7.33 3i1nG1 PHE 108 HA -0.04 0.21 0.82 -0.75 4.62 4.85 3i1nG1 PHE 108 HB2 -0.34 0.09 0.01 -0.04 3.15 2.88 3i1nG1 PHE 108 HB3 -0.30 -0.07 0.08 -0.04 3.06 2.73 3i1nG1 PHE 108 HD2 -0.13 -0.06 -0.01 -0.04 7.28 7.03 3i1nG1 PHE 108 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 3i1nG1 PHE 108 HZ 0.01 0.18 0.12 -0.04 7.32 7.59 3i1nG1 SER 109 H 0.21 0.15 0.10 -0.55 8.46 8.37 3i1nG1 SER 109 HA 0.11 0.10 0.43 -0.75 4.49 4.38 3i1nG1 SER 109 HB2 0.26 0.01 0.15 -0.04 3.95 4.33 3i1nG1 SER 109 HB3 0.13 -0.00 0.21 -0.04 3.93 4.23 3i1nG1 HIS 110 H 0.00 0.40 -0.74 -0.55 8.41 7.53 3i1nG1 HIS 110 HA 0.02 0.01 0.39 -0.75 4.63 4.29 3i1nG1 HIS 110 HB2 0.00 0.05 0.10 -0.04 3.26 3.38 3i1nG1 HIS 110 HB3 0.01 0.26 0.35 -0.04 3.20 3.77 3i1nG1 HIS 110 HD2 0.02 -0.12 -0.39 -0.04 6.97 6.44 3i1nG1 HIS 110 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.55 3i1nG1 PRO 111 HA -0.06 0.19 0.74 -0.51 4.44 4.80 3i1nG1 PRO 111 HB2 0.02 0.02 -0.09 -0.04 2.28 2.19 3i1nG1 PRO 111 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.96 3i1nG1 PRO 111 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 3i1nG1 PRO 111 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 3i1nG1 PRO 111 HD2 0.08 0.12 0.19 -0.04 3.68 4.04 3i1nG1 PRO 111 HD3 0.05 0.11 0.11 -0.04 3.65 3.88 3i1nG1 VAL 112 H -0.10 0.24 0.33 -0.55 8.24 8.15 3i1nG1 VAL 112 HA -0.03 0.22 0.73 -0.75 4.13 4.30 3i1nG1 VAL 112 HB -0.39 0.03 -0.13 -0.04 2.12 1.60 3i1nG1 VAL 112 HG13 -0.34 0.02 -0.02 -0.04 0.97 0.58 3i1nG1 VAL 112 HG23 -0.29 0.01 0.24 -0.04 0.95 0.87 3i1nG1 ASP 113 H -0.07 -0.23 0.23 -0.55 8.40 7.79 3i1nG1 ASP 113 HA -0.00 -0.01 0.33 -0.75 4.63 4.19 3i1nG1 ASP 113 HB2 0.01 0.33 -0.02 -0.04 2.71 2.99 3i1nG1 ASP 113 HB3 0.00 -0.01 0.01 -0.04 2.70 2.67 3i1nG1 HIS 114 H 0.09 0.57 0.23 -0.55 8.41 8.75 3i1nG1 HIS 114 HA 0.06 0.26 0.87 -0.75 4.63 5.06 3i1nG1 HIS 114 HB2 0.15 0.04 -0.04 -0.04 3.26 3.38 3i1nG1 HIS 114 HB3 0.08 -0.06 0.07 -0.04 3.20 3.25 3i1nG1 HIS 114 HD2 0.06 -0.08 -0.22 -0.04 6.97 6.69 3i1nG1 HIS 114 HE1 0.02 0.02 -0.07 -0.04 7.75 7.68 3i1nG1 GLN 115 H -0.81 0.20 0.02 -0.55 8.47 7.33 3i1nG1 GLN 115 HA -0.09 0.17 0.88 -0.75 4.36 4.57 3i1nG1 GLN 115 HB2 -0.09 0.10 0.03 -0.04 2.15 2.14 3i1nG1 GLN 115 HB3 -0.09 -0.01 -0.12 -0.04 2.02 1.75 3i1nG1 GLN 115 HG2 -0.16 0.01 0.12 -0.04 2.40 2.33 3i1nG1 GLN 115 HG3 -0.09 0.01 0.03 -0.04 2.39 2.29 3i1nG1 GLN 115 HE21 -0.45 0.00 0.01 -0.04 6.97 6.49 3i1nG1 GLN 115 HE22 -0.30 0.01 -0.01 -0.04 7.69 7.35 3i1nG1 LEU 116 H -0.01 0.05 0.13 -0.55 8.37 7.98 3i1nG1 LEU 116 HA 0.04 -0.09 0.35 -0.75 4.35 3.89 3i1nG1 LEU 116 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 3i1nG1 LEU 116 HB3 0.02 0.32 -0.01 -0.04 1.64 1.94 3i1nG1 LEU 116 HG 0.06 -0.02 -0.17 -0.04 1.64 1.46 3i1nG1 LEU 116 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.92 3i1nG1 LEU 116 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 3i1nG1 PRO 117 HA -0.01 0.13 0.57 -0.51 4.44 4.61 3i1nG1 PRO 117 HB2 0.01 -0.13 0.08 -0.04 2.28 2.20 3i1nG1 PRO 117 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 3i1nG1 PRO 117 HG2 0.03 -0.04 -0.10 -0.04 2.03 1.87 3i1nG1 PRO 117 HG3 0.04 0.00 -0.00 -0.04 2.03 2.03 3i1nG1 PRO 117 HD2 0.06 0.02 0.16 -0.04 3.68 3.87 3i1nG1 PRO 117 HD3 0.03 0.15 0.08 -0.04 3.65 3.87 3i1nG1 ALA 118 H 0.00 0.05 0.13 -0.55 8.40 8.04 3i1nG1 ALA 118 HA 0.00 0.12 0.27 -0.75 4.34 3.99 3i1nG1 ALA 118 HB3 0.01 -0.01 0.21 -0.04 1.41 1.57 3i1nG1 GLY 119 H 0.01 0.04 0.12 -0.55 8.43 8.06 3i1nG1 GLY 119 HA2 0.02 0.07 0.17 -0.51 4.01 3.76 3i1nG1 GLY 119 HA3 0.02 -0.10 0.39 -0.51 4.01 3.81 3i1nG1 ILE 120 H 0.02 0.18 -0.74 -0.55 8.25 7.16 3i1nG1 ILE 120 HA 0.04 0.15 0.83 -0.75 4.18 4.43 3i1nG1 ILE 120 HB 0.03 -0.20 -0.12 -0.04 1.89 1.56 3i1nG1 ILE 120 HG12 0.04 0.14 -0.09 -0.04 1.49 1.55 3i1nG1 ILE 120 HG13 0.03 -0.12 -0.12 -0.04 1.21 0.96 3i1nG1 ILE 120 HG23 0.03 0.02 -0.19 -0.04 0.93 0.76 3i1nG1 ILE 120 HD13 0.04 0.02 -0.24 -0.04 0.88 0.66 3i1nG1 THR 121 H 0.04 0.51 0.29 -0.55 8.28 8.57 3i1nG1 THR 121 HA 0.03 0.15 0.87 -0.75 4.39 4.68 3i1nG1 THR 121 HB 0.02 0.01 0.10 -0.04 4.32 4.42 3i1nG1 THR 121 HG23 0.02 0.06 -0.27 -0.04 1.22 1.00 3i1nG1 ALA 122 H 0.03 0.23 0.21 -0.55 8.40 8.32 3i1nG1 ALA 122 HA 0.03 0.32 1.30 -0.75 4.34 5.24 3i1nG1 ALA 122 HB3 0.03 -0.04 -0.13 -0.04 1.41 1.23 3i1nG1 GLU 123 H 0.02 0.65 0.41 -0.55 8.60 9.14 3i1nG1 GLU 123 HA 0.02 0.09 0.45 -0.75 4.29 4.08 3i1nG1 GLU 123 HB2 0.02 -0.00 -0.13 -0.04 2.09 1.93 3i1nG1 GLU 123 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 3i1nG1 GLU 123 HG2 0.01 0.04 0.15 -0.04 2.34 2.50 3i1nG1 GLU 123 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 3i1nG1 CYS 124 H 0.01 0.27 0.17 -0.55 8.50 8.40 3i1nG1 CYS 124 HA 0.01 0.22 1.09 -0.75 4.58 5.15 3i1nG1 CYS 124 HB2 0.01 0.05 0.25 -0.04 2.97 3.24 3i1nG1 CYS 124 HB3 0.01 0.32 0.17 -0.04 2.97 3.43 3i1nG1 PRO 125 HA 0.01 0.06 0.50 -0.51 4.44 4.50 3i1nG1 PRO 125 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3i1nG1 PRO 125 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3i1nG1 PRO 125 HG2 0.01 -0.12 0.09 -0.04 2.03 1.97 3i1nG1 PRO 125 HG3 0.01 0.03 0.01 -0.04 2.03 2.05 3i1nG1 PRO 125 HD2 0.01 0.27 0.29 -0.04 3.68 4.20 3i1nG1 PRO 125 HD3 0.01 0.16 0.10 -0.04 3.65 3.88 3i1nG1 THR 126 H 0.01 0.13 -0.03 -0.55 8.28 7.84 3i1nG1 THR 126 HA 0.01 0.25 0.82 -0.75 4.39 4.72 3i1nG1 THR 126 HB 0.01 -0.25 0.03 -0.04 4.32 4.07 3i1nG1 THR 126 HG23 0.01 -0.04 0.14 -0.04 1.22 1.29 3i1nG1 GLN 127 H 0.01 0.14 0.19 -0.55 8.47 8.26 3i1nG1 GLN 127 HA 0.01 0.35 0.74 -0.75 4.36 4.71 3i1nG1 GLN 127 HB2 0.01 -0.07 0.15 -0.04 2.15 2.20 3i1nG1 GLN 127 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 3i1nG1 GLN 127 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 3i1nG1 GLN 127 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 3i1nG1 GLN 127 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 3i1nG1 GLN 127 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3i1nG1 THR 128 H 0.01 0.04 -0.08 -0.55 8.28 7.70 3i1nG1 THR 128 HA 0.02 0.14 0.86 -0.75 4.39 4.65 3i1nG1 THR 128 HB 0.02 0.17 0.24 -0.04 4.32 4.72 3i1nG1 THR 128 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 3i1nG1 GLU 129 H 0.01 0.25 -0.36 -0.55 8.60 7.95 3i1nG1 GLU 129 HA 0.01 0.30 1.11 -0.75 4.29 4.96 3i1nG1 GLU 129 HB2 0.01 -0.21 0.05 -0.04 2.09 1.90 3i1nG1 GLU 129 HB3 0.01 0.06 -0.05 -0.04 1.99 1.98 3i1nG1 GLU 129 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 3i1nG1 GLU 129 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.06 3i1nG1 ILE 130 H 0.00 0.68 0.29 -0.55 8.25 8.68 3i1nG1 ILE 130 HA 0.01 0.24 0.94 -0.75 4.18 4.61 3i1nG1 ILE 130 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 3i1nG1 ILE 130 HG12 0.00 0.06 -0.26 -0.04 1.49 1.25 3i1nG1 ILE 130 HG13 -0.01 -0.02 -0.25 -0.04 1.21 0.89 3i1nG1 ILE 130 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.66 3i1nG1 ILE 130 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 3i1nG1 VAL 131 H 0.02 0.61 0.26 -0.55 8.24 8.58 3i1nG1 VAL 131 HA 0.03 -0.06 0.94 -0.75 4.13 4.28 3i1nG1 VAL 131 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 3i1nG1 VAL 131 HG13 0.02 0.05 -0.16 -0.04 0.97 0.84 3i1nG1 VAL 131 HG23 0.02 0.04 0.00 -0.04 0.95 0.98 3i1nG1 LEU 132 H 0.04 0.03 0.11 -0.55 8.37 8.00 3i1nG1 LEU 132 HA 0.04 0.35 1.27 -0.75 4.35 5.25 3i1nG1 LEU 132 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 3i1nG1 LEU 132 HB3 0.04 -0.04 -0.16 -0.04 1.64 1.43 3i1nG1 LEU 132 HG 0.04 -0.01 0.15 -0.04 1.64 1.78 3i1nG1 LEU 132 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 3i1nG1 LEU 132 HD23 0.02 -0.06 -0.24 -0.04 0.89 0.57 3i1nG1 LYS 133 H 0.04 0.15 0.19 -0.55 8.42 8.25 3i1nG1 LYS 133 HA 0.08 0.44 0.75 -0.75 4.32 4.83 3i1nG1 LYS 133 HB2 0.04 -0.04 0.12 -0.04 1.87 1.94 3i1nG1 LYS 133 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 3i1nG1 LYS 133 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.37 3i1nG1 LYS 133 HG3 0.03 -0.05 0.00 -0.04 1.46 1.41 3i1nG1 LYS 133 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 3i1nG1 LYS 133 HD3 0.03 0.11 -0.03 -0.04 1.68 1.76 3i1nG1 LYS 133 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 3i1nG1 LYS 133 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.86 3i1nG1 GLY 134 H 0.13 0.32 0.37 -0.55 8.43 8.71 3i1nG1 GLY 134 HA2 0.07 0.21 0.60 -0.51 4.01 4.38 3i1nG1 GLY 134 HA3 0.08 -0.05 0.31 -0.51 4.01 3.83 3i1nG1 ALA 135 H 0.09 0.07 0.16 -0.55 8.40 8.16 3i1nG1 ALA 135 HA 0.24 0.29 0.98 -0.75 4.34 5.09 3i1nG1 ALA 135 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 3i1nG1 ASP 136 H 0.06 0.02 0.11 -0.55 8.40 8.03 3i1nG1 ASP 136 HA 0.02 0.21 0.70 -0.75 4.63 4.81 3i1nG1 ASP 136 HB2 0.02 0.11 0.13 -0.04 2.71 2.92 3i1nG1 ASP 136 HB3 -0.01 -0.08 0.18 -0.04 2.70 2.75 3i1nG1 LYS 137 H -0.22 0.37 0.17 -0.55 8.42 8.19 3i1nG1 LYS 137 HA -0.69 0.08 0.21 -0.75 4.32 3.16 3i1nG1 LYS 137 HB2 -1.91 0.18 0.07 -0.04 1.87 0.17 3i1nG1 LYS 137 HB3 -0.41 -0.00 0.05 -0.04 1.79 1.38 3i1nG1 LYS 137 HG2 -0.39 -0.05 -0.08 -0.04 1.46 0.89 3i1nG1 LYS 137 HG3 -1.07 0.02 -0.01 -0.04 1.46 0.36 3i1nG1 LYS 137 HD2 -0.05 0.06 -0.01 -0.04 1.69 1.66 3i1nG1 LYS 137 HD3 -0.14 -0.02 -0.07 -0.04 1.68 1.41 3i1nG1 LYS 137 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.80 3i1nG1 LYS 137 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3i1nG1 GLN 138 H -0.13 0.12 -0.21 -0.55 8.47 7.71 3i1nG1 GLN 138 HA -0.09 0.15 0.44 -0.75 4.36 4.10 3i1nG1 GLN 138 HB2 -0.06 0.04 0.05 -0.04 2.15 2.14 3i1nG1 GLN 138 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 3i1nG1 GLN 138 HG2 -0.04 0.01 0.13 -0.04 2.40 2.46 3i1nG1 GLN 138 HG3 -0.03 0.03 0.02 -0.04 2.39 2.37 3i1nG1 GLN 138 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 3i1nG1 GLN 138 HE22 -0.03 -0.04 -0.17 -0.04 7.69 7.41 3i1nG1 VAL 139 H -0.10 0.35 -0.63 -0.55 8.24 7.31 3i1nG1 VAL 139 HA -0.02 0.18 0.86 -0.75 4.13 4.39 3i1nG1 VAL 139 HB -0.02 0.09 0.09 -0.04 2.12 2.23 3i1nG1 VAL 139 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 3i1nG1 VAL 139 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.80 3i1nG1 ILE 140 H -0.06 0.45 0.08 -0.55 8.25 8.17 3i1nG1 ILE 140 HA 0.01 0.03 0.39 -0.75 4.18 3.85 3i1nG1 ILE 140 HB 0.01 0.10 -0.05 -0.04 1.89 1.91 3i1nG1 ILE 140 HG12 -0.13 0.02 -0.19 -0.04 1.49 1.15 3i1nG1 ILE 140 HG13 -0.16 -0.06 0.08 -0.04 1.21 1.02 3i1nG1 ILE 140 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 3i1nG1 ILE 140 HD13 -0.18 0.01 -0.17 -0.04 0.88 0.50 3i1nG1 GLY 141 H -0.08 0.15 -0.76 -0.55 8.43 7.19 3i1nG1 GLY 141 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 3i1nG1 GLY 141 HA3 -0.04 0.09 0.11 -0.51 4.01 3.66 3i1nG1 GLN 142 H -0.02 0.19 -0.12 -0.55 8.47 7.98 3i1nG1 GLN 142 HA -0.01 0.02 0.36 -0.75 4.36 3.97 3i1nG1 GLN 142 HB2 -0.01 0.11 0.23 -0.04 2.15 2.44 3i1nG1 GLN 142 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 3i1nG1 GLN 142 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.33 3i1nG1 GLN 142 HG3 -0.00 -0.03 -0.14 -0.04 2.39 2.17 3i1nG1 GLN 142 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3i1nG1 GLN 142 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 3i1nG1 VAL 143 H 0.01 0.71 -0.11 -0.55 8.24 8.30 3i1nG1 VAL 143 HA 0.03 -0.02 0.26 -0.75 4.13 3.64 3i1nG1 VAL 143 HB 0.03 0.08 0.03 -0.04 2.12 2.22 3i1nG1 VAL 143 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 3i1nG1 VAL 143 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 3i1nG1 ALA 144 H 0.01 0.56 -0.24 -0.55 8.40 8.18 3i1nG1 ALA 144 HA -0.06 -0.06 0.34 -0.75 4.34 3.80 3i1nG1 ALA 144 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 3i1nG1 ALA 145 H 0.01 0.48 -0.18 -0.55 8.40 8.16 3i1nG1 ALA 145 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 3i1nG1 ALA 145 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 3i1nG1 ASP 146 H -0.09 0.51 -0.22 -0.55 8.40 8.05 3i1nG1 ASP 146 HA -0.24 -0.01 0.35 -0.75 4.63 3.97 3i1nG1 ASP 146 HB2 -0.23 0.14 0.17 -0.04 2.71 2.75 3i1nG1 ASP 146 HB3 -0.35 -0.06 -0.03 -0.04 2.70 2.22 3i1nG1 LEU 147 H -0.22 0.48 -0.01 -0.55 8.37 8.08 3i1nG1 LEU 147 HA 0.04 -0.07 0.30 -0.75 4.35 3.87 3i1nG1 LEU 147 HB2 -0.10 0.13 0.11 -0.04 1.64 1.73 3i1nG1 LEU 147 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.45 3i1nG1 LEU 147 HG -0.09 0.21 -0.03 -0.04 1.64 1.69 3i1nG1 LEU 147 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.76 3i1nG1 LEU 147 HD23 -0.11 -0.04 -0.05 -0.04 0.89 0.64 3i1nG1 ARG 148 H -0.16 0.65 -0.23 -0.55 8.46 8.17 3i1nG1 ARG 148 HA -0.09 -0.09 0.23 -0.75 4.34 3.64 3i1nG1 ARG 148 HB2 -0.22 0.10 0.01 -0.04 1.90 1.76 3i1nG1 ARG 148 HB3 -0.08 0.05 0.01 -0.04 1.80 1.74 3i1nG1 ARG 148 HG2 -0.06 0.02 -0.11 -0.04 1.67 1.49 3i1nG1 ARG 148 HG3 -0.24 -0.04 -0.25 -0.04 1.67 1.10 3i1nG1 ARG 148 HD2 -0.12 -0.09 -0.14 -0.04 3.22 2.84 3i1nG1 ARG 148 HD3 -0.04 -0.01 -0.11 -0.04 3.22 3.02 3i1nG1 ALA 149 H -0.16 0.77 -0.02 -0.55 8.40 8.45 3i1nG1 ALA 149 HA -0.07 -0.10 0.29 -0.75 4.34 3.71 3i1nG1 ALA 149 HB3 -0.24 0.01 0.09 -0.04 1.41 1.23 3i1nG1 TYR 150 H -0.31 0.42 -0.35 -0.55 8.29 7.50 3i1nG1 TYR 150 HA 0.04 -0.07 0.36 -0.75 4.56 4.14 3i1nG1 TYR 150 HB2 -0.03 0.19 0.10 -0.04 3.06 3.27 3i1nG1 TYR 150 HB3 0.09 -0.09 -0.01 -0.04 2.98 2.93 3i1nG1 TYR 150 HD2 -0.05 0.07 0.06 -0.04 7.15 7.19 3i1nG1 TYR 150 HE2 -0.13 -0.07 -0.09 -0.04 6.85 6.52 3i1nG1 ARG 151 H 0.08 0.64 -0.20 -0.55 8.46 8.42 3i1nG1 ARG 151 HA 0.10 0.09 0.61 -0.75 4.34 4.38 3i1nG1 ARG 151 HB2 -0.04 0.08 -0.21 -0.04 1.90 1.68 3i1nG1 ARG 151 HB3 -0.04 -0.21 0.17 -0.04 1.80 1.68 3i1nG1 ARG 151 HG2 0.03 -0.08 -0.02 -0.04 1.67 1.55 3i1nG1 ARG 151 HG3 0.06 0.05 -0.11 -0.04 1.67 1.63 3i1nG1 ARG 151 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 3i1nG1 ARG 151 HD3 0.08 0.14 0.18 -0.04 3.22 3.58 3i1nG1 ARG 152 H 0.05 0.18 0.03 -0.55 8.46 8.17 3i1nG1 ARG 152 HA 0.02 0.13 0.51 -0.75 4.34 4.24 3i1nG1 ARG 152 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 3i1nG1 ARG 152 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.72 3i1nG1 ARG 152 HG2 0.01 0.02 -0.12 -0.04 1.67 1.54 3i1nG1 ARG 152 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 3i1nG1 ARG 152 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3i1nG1 ARG 152 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3i1nG1 PRO 153 HA 0.05 0.40 0.28 -0.51 4.44 4.66 3i1nG1 PRO 153 HB2 0.03 -0.15 0.15 -0.04 2.28 2.26 3i1nG1 PRO 153 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 3i1nG1 PRO 153 HG2 0.06 -0.18 0.12 -0.04 2.03 1.99 3i1nG1 PRO 153 HG3 0.04 0.23 0.01 -0.04 2.03 2.27 3i1nG1 PRO 153 HD2 0.04 -0.05 0.20 -0.04 3.68 3.82 3i1nG1 PRO 153 HD3 0.02 0.40 0.38 -0.04 3.65 4.40 3i1nG1 GLU 154 H 0.06 0.46 0.24 -0.55 8.60 8.81 3i1nG1 GLU 154 HA 0.05 0.15 0.55 -0.75 4.29 4.29 3i1nG1 GLU 154 HB2 0.13 -0.06 0.12 -0.04 2.09 2.24 3i1nG1 GLU 154 HB3 0.08 0.14 0.15 -0.04 1.99 2.32 3i1nG1 GLU 154 HG2 0.07 0.07 0.04 -0.04 2.34 2.47 3i1nG1 GLU 154 HG3 0.06 0.26 0.17 -0.04 2.34 2.78 3i1nG1 PRO 155 HA -0.07 0.03 0.25 -0.51 4.44 4.14 3i1nG1 PRO 155 HB2 -0.28 0.03 0.10 -0.04 2.28 2.09 3i1nG1 PRO 155 HB3 -0.10 0.07 0.11 -0.04 2.02 2.06 3i1nG1 PRO 155 HG2 -0.58 0.05 -0.17 -0.04 2.03 1.28 3i1nG1 PRO 155 HG3 -0.14 0.06 0.03 -0.04 2.03 1.94 3i1nG1 PRO 155 HD2 0.14 0.08 0.16 -0.04 3.68 4.02 3i1nG1 PRO 155 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 3i1nG1 TYR 156 H 0.11 0.03 -0.47 -0.55 8.29 7.41 3i1nG1 TYR 156 HA 0.00 0.30 1.02 -0.75 4.56 5.13 3i1nG1 TYR 156 HB2 0.00 -0.04 0.03 -0.04 3.06 3.00 3i1nG1 TYR 156 HB3 -0.00 0.03 0.07 -0.04 2.98 3.04 3i1nG1 TYR 156 HD2 0.00 0.06 -0.05 -0.04 7.15 7.12 3i1nG1 TYR 156 HE2 0.00 0.01 -0.13 -0.04 6.85 6.70 3i1nG1 LYS 157 H 0.07 -0.04 0.08 -0.55 8.42 7.98 3i1nG1 LYS 157 HA 0.03 0.23 0.67 -0.75 4.32 4.50 3i1nG1 LYS 157 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.74 3i1nG1 LYS 157 HB3 0.00 -0.01 0.08 -0.04 1.79 1.83 3i1nG1 LYS 157 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 3i1nG1 LYS 157 HG3 0.06 0.27 -0.17 -0.04 1.46 1.57 3i1nG1 LYS 157 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3i1nG1 LYS 157 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 3i1nG1 LYS 157 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 3i1nG1 LYS 157 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 3i1nG1 GLY 158 H 0.03 0.30 0.19 -0.55 8.43 8.40 3i1nG1 GLY 158 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 3i1nG1 GLY 158 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 3i1nG1 LYS 159 H 0.02 -0.15 -0.45 -0.55 8.42 7.29 3i1nG1 LYS 159 HA -0.01 0.15 0.27 -0.75 4.32 3.98 3i1nG1 LYS 159 HB2 -0.01 -0.11 0.02 -0.04 1.87 1.73 3i1nG1 LYS 159 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 3i1nG1 LYS 159 HG2 -0.23 0.22 0.20 -0.04 1.46 1.61 3i1nG1 LYS 159 HG3 -0.16 -0.12 0.06 -0.04 1.46 1.19 3i1nG1 LYS 159 HD2 -0.24 -0.00 0.00 -0.04 1.69 1.41 3i1nG1 LYS 159 HD3 -0.08 -0.05 0.00 -0.04 1.68 1.51 3i1nG1 LYS 159 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 3i1nG1 LYS 159 HE3 0.04 0.08 -0.05 -0.04 2.99 3.01 3i1nG1 GLY 160 H 0.16 0.59 0.42 -0.55 8.43 9.06 3i1nG1 GLY 160 HA2 0.20 -0.03 0.30 -0.51 4.01 3.97 3i1nG1 GLY 160 HA3 0.09 0.24 0.78 -0.51 4.01 4.60 3i1nG1 VAL 161 H 0.02 0.65 0.30 -0.55 8.24 8.66 3i1nG1 VAL 161 HA -0.00 0.01 0.69 -0.75 4.13 4.07 3i1nG1 VAL 161 HB -0.03 0.18 0.13 -0.04 2.12 2.36 3i1nG1 VAL 161 HG13 -0.12 -0.05 -0.25 -0.04 0.97 0.51 3i1nG1 VAL 161 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 3i1nG1 ARG 162 H -0.05 0.09 0.10 -0.55 8.46 8.05 3i1nG1 ARG 162 HA -0.02 0.21 0.92 -0.75 4.34 4.70 3i1nG1 ARG 162 HB2 0.02 0.28 0.08 -0.04 1.90 2.23 3i1nG1 ARG 162 HB3 0.06 -0.44 0.13 -0.04 1.80 1.51 3i1nG1 ARG 162 HG2 0.05 -0.06 -0.03 -0.04 1.67 1.60 3i1nG1 ARG 162 HG3 0.03 0.19 -0.34 -0.04 1.67 1.51 3i1nG1 ARG 162 HD2 0.03 0.03 -0.08 -0.04 3.22 3.16 3i1nG1 ARG 162 HD3 0.05 -0.16 -0.06 -0.04 3.22 3.00 3i1nG1 TYR 163 H 0.15 0.02 0.07 -0.55 8.29 7.98 3i1nG1 TYR 163 HA 0.01 0.36 1.10 -0.75 4.56 5.27 3i1nG1 TYR 163 HB2 0.00 -0.12 0.02 -0.04 3.06 2.92 3i1nG1 TYR 163 HB3 0.01 -0.09 0.07 -0.04 2.98 2.93 3i1nG1 TYR 163 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 3i1nG1 TYR 163 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.70 3i1nG1 ALA 164 H 0.16 -0.00 0.10 -0.55 8.40 8.11 3i1nG1 ALA 164 HA 0.06 0.07 0.46 -0.75 4.34 4.17 3i1nG1 ALA 164 HB3 0.07 0.10 0.09 -0.04 1.41 1.63 3i1nG1 ASP 165 H 0.09 0.20 0.00 -0.55 8.40 8.14 3i1nG1 ASP 165 HA -0.01 0.21 0.73 -0.75 4.63 4.81 3i1nG1 ASP 165 HB2 -0.19 -0.02 0.14 -0.04 2.71 2.60 3i1nG1 ASP 165 HB3 -0.08 0.04 0.17 -0.04 2.70 2.79 3i1nG1 GLU 166 H 0.05 0.16 -0.80 -0.55 8.60 7.46 3i1nG1 GLU 166 HA 0.06 0.09 0.50 -0.75 4.29 4.19 3i1nG1 GLU 166 HB2 0.06 0.06 -0.02 -0.04 2.09 2.14 3i1nG1 GLU 166 HB3 0.10 -0.30 0.06 -0.04 1.99 1.81 3i1nG1 GLU 166 HG2 0.05 0.02 -0.06 -0.04 2.34 2.30 3i1nG1 GLU 166 HG3 0.04 0.08 -0.03 -0.04 2.34 2.39 3i1nG1 VAL 167 H 0.03 -0.07 0.16 -0.55 8.24 7.81 3i1nG1 VAL 167 HA 0.01 0.27 0.78 -0.75 4.13 4.44 3i1nG1 VAL 167 HB -0.00 0.03 -0.05 -0.04 2.12 2.05 3i1nG1 VAL 167 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 3i1nG1 VAL 167 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.93 3i1nG1 VAL 168 H 0.02 -0.06 0.13 -0.55 8.24 7.78 3i1nG1 VAL 168 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 3i1nG1 VAL 168 HB 0.01 -0.02 0.02 -0.04 2.12 2.08 3i1nG1 VAL 168 HG13 0.03 0.01 0.01 -0.04 0.97 0.98 3i1nG1 VAL 168 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 3i1nG1 ARG 169 H -0.02 0.04 0.01 -0.55 8.46 7.93 3i1nG1 ARG 169 HA -0.02 0.12 0.22 -0.75 4.34 3.91 3i1nG1 ARG 169 HB2 -0.04 -0.05 0.05 -0.04 1.90 1.82 3i1nG1 ARG 169 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 3i1nG1 ARG 169 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 3i1nG1 ARG 169 HG3 -0.01 -0.12 -0.03 -0.04 1.67 1.46 3i1nG1 ARG 169 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3i1nG1 ARG 169 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 3i1nG1 THR 170 H -0.05 -0.13 -0.24 -0.55 8.28 7.32 3i1nG1 THR 170 HA -0.08 0.09 0.21 -0.75 4.39 3.86 3i1nG1 THR 170 HB -0.01 -0.10 -0.30 -0.04 4.32 3.87 3i1nG1 THR 170 HG23 -0.01 0.03 -0.47 -0.04 1.22 0.73 3i1nG1 LYS 171 H -0.10 0.33 0.33 -0.55 8.42 8.42 3i1nG1 LYS 171 HA -0.03 0.13 0.80 -0.75 4.32 4.46 3i1nG1 LYS 171 HB2 -0.13 -0.01 -0.35 -0.04 1.87 1.34 3i1nG1 LYS 171 HB3 -0.23 -0.03 -0.08 -0.04 1.79 1.41 3i1nG1 LYS 171 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.29 3i1nG1 LYS 171 HG3 -0.01 0.16 0.06 -0.04 1.46 1.63 3i1nG1 LYS 171 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.68 3i1nG1 LYS 171 HD3 -0.02 -0.02 0.24 -0.04 1.68 1.84 3i1nG1 LYS 171 HE2 -0.04 0.34 0.07 -0.04 2.99 3.31 3i1nG1 LYS 171 HE3 -0.03 -0.09 -0.00 -0.04 2.99 2.82 3i1nG1 GLU 172 H 0.02 0.11 0.17 -0.55 8.60 8.35 3i1nG1 GLU 172 HA 0.09 0.09 0.66 -0.75 4.29 4.38 3i1nG1 GLU 172 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 3i1nG1 GLU 172 HB3 0.04 0.00 0.11 -0.04 1.99 2.10 3i1nG1 GLU 172 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 3i1nG1 GLU 172 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 3i1nG1 ALA 173 H 0.10 0.06 0.20 -0.55 8.40 8.21 3i1nG1 ALA 173 HA 0.23 0.04 0.39 -0.75 4.34 4.24 3i1nG1 ALA 173 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 3i1nG1 LYS 174 H 0.05 0.04 0.12 -0.55 8.42 8.07 3i1nG1 LYS 174 HA 0.04 0.09 0.35 -0.75 4.32 4.05 3i1nG1 LYS 174 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 3i1nG1 LYS 174 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 3i1nG1 LYS 174 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 3i1nG1 LYS 174 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3i1nG1 LYS 174 HD2 0.00 -0.06 -0.36 -0.04 1.69 1.23 3i1nG1 LYS 174 HD3 0.00 0.05 -0.54 -0.04 1.68 1.15 3i1nG1 LYS 174 HE2 -0.01 -0.07 -0.13 -0.04 2.99 2.73 3i1nG1 LYS 174 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.92 3i1nG1 LYS 175 H 0.02 0.12 0.11 -0.55 8.42 8.11 3i1nG1 LYS 175 HA 0.01 0.12 0.61 -0.75 4.32 4.30 3i1nG1 LYS 175 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 3i1nG1 LYS 175 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 3i1nG1 LYS 175 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 3i1nG1 LYS 175 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 3i1nG1 LYS 175 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3i1nG1 LYS 175 HD3 0.01 0.08 -0.13 -0.04 1.68 1.60 3i1nG1 LYS 175 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 3i1nG1 LYS 175 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3i1nG1 LYS 176 H 0.00 0.26 0.09 -0.55 8.42 8.22 3i1nG1 LYS 176 HA -0.00 0.06 0.15 -0.75 4.32 3.77 3i1nG1 LYS 176 HB2 0.00 -0.01 -0.06 -0.04 1.87 1.75 3i1nG1 LYS 176 HB3 0.00 0.09 -0.11 -0.04 1.79 1.73 3i1nG1 LYS 176 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 3i1nG1 LYS 176 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 3i1nG1 LYS 176 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3i1nG1 LYS 176 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3i1nG1 LYS 176 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3i1nG1 LYS 176 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95